tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

C77H100F12N12O8 — CID 161158412

IUPACtert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
SMILESC.CC(C)(C)OC(=O)N1CCC(F)(CC(=O)O)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCNCC1
InChIInChI=1S/C27H34F4N4O3.C22H26F4N4O.C15H16F3N3.C12H20FNO4.CH4/c1-17-15-35(21-8-7-19(27(29,30)31)23-18(21)6-5-11-32-23)16-20(17)33-22(36)14-26(28)9-12-34(13-10-26)24(37)38-25(2,3)4;1-14-12-30(13-17(14)29-19(31)11-21(23)6-9-27-10-7-21)18-5-4-16(22(24,25)26)20-15(18)3-2-8-28-20;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;1-11(2,3)18-10(17)14-6-4-12(13,5-7-14)8-9(15)16;/h5-8,11,17,20H,9-10,12-16H2,1-4H3,(H,33,36);2-5,8,14,17,27H,6-7,9-13H2,1H3,(H,29,31);2-6,9,12H,7-8,19H2,1H3;4-8H2,1-3H3,(H,15,16);1H4/t17-,20+;14-,17+;9-,12+;;/m111../s1
InChIKeyUPPHPEGAEUFTGS-HSKKCPOJSA-N
MW1549.70 g/mol
LogP14.87
Rot. Bonds11

About tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine

tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (PubChem CID 161158412) has the molecular formula C77H100F12N12O8 and a molecular weight of 1549.70 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
PubChem CID161158412
Molecular FormulaC77H100F12N12O8
Molecular Weight1549.70 g/mol
Exact Mass1548.76
IUPAC Nametert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
SMILESC.CC(C)(C)OC(=O)N1CCC(F)(CC(=O)O)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCNCC1
InChIInChI=1S/C27H34F4N4O3.C22H26F4N4O.C15H16F3N3.C12H20FNO4.CH4/c1-17-15-35(21-8-7-19(27(29,30)31)23-18(21)6-5-11-32-23)16-20(17)33-22(36)14-26(28)9-12-34(13-10-26)24(37)38-25(2,3)4;1-14-12-30(13-17(14)29-19(31)11-21(23)6-9-27-10-7-21)18-5-4-16(22(24,25)26)20-15(18)3-2-8-28-20;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;1-11(2,3)18-10(17)14-6-4-12(13,5-7-14)8-9(15)16;/h5-8,11,17,20H,9-10,12-16H2,1-4H3,(H,33,36);2-5,8,14,17,27H,6-7,9-13H2,1H3,(H,29,31);2-6,9,12H,7-8,19H2,1H3;4-8H2,1-3H3,(H,15,16);1H4/t17-,20+;14-,17+;9-,12+;;/m111../s1
InChIKeyUPPHPEGAEUFTGS-HSKKCPOJSA-N
XLogP14.87
TPSA241.02 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001549.70
LogP ≤ 514.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine with MolForge

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Related Compounds

tert-butyl N-[(3S,4R)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 137423799
tert-butyl N-[4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]carbamate;(3R,4S)-4-fluoro-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 137423804
tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 137423818
tert-butyl 3,3-difluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 137423927
tert-butyl 3,3-difluoro-4-[2-[[(4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 142520319
tert-butyl 4-fluoro-4-[2-oxo-2-[[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]amino]ethyl]piperidine-1-carboxylate
CID 151711702
5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)
CID 157069083
5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carboxamide;(2S)-2-amino-3,3,3-trifluoropropanoic acid;bis(5-[(3R,5S)-3-[(2-amino-3,3,3-trifluoropropanoyl)amino]-5-methylpiperidin-1-yl]quinoline-8-carboxamide)
CID 157069084
CID 157284610
CID 157284610
tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine
CID 157342152
1-(cyclopropylmethyl)pyrrolidin-3-amine;2-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]ethanone;2-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-1-[1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-4-yl]ethanone;1-[8-(trifluoromethyl)quinolin-5-yl]piperidine-4-carboxylic acid
CID 157437440
tert-butyl 3,3-difluoro-4-[2-[[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;bis(2-(3,3-difluoro-1-methylpiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]acetamide);2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(3,3-difluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-yl]acetamide;(3R,4R)-4-methyl-1-(8-methylquinolin-5-yl)pyrrolidin-3-amine
CID 157589972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The IUPAC name of tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine (CID 161158412) is tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine.
What is the SMILES notation for tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The canonical SMILES for tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is C.CC(C)(C)OC(=O)N1CCC(F)(CC(=O)O)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1N.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1.C[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCNCC1.
What is the InChIKey of tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
The InChIKey is UPPHPEGAEUFTGS-HSKKCPOJSA-N. The full InChI is InChI=1S/C27H34F4N4O3.C22H26F4N4O.C15H16F3N3.C12H20FNO4.CH4/c1-17-15-35(21-8-7-19(27(29,30)31)23-18(21)6-5-11-32-23)16-20(17)33-22(36)14-26(28)9-12-34(13-10-26)24(37)38-25(2,3)4;1-14-12-30(13-17(14)29-19(31)11-21(23)6-9-27-10-7-21)18-5-4-16(22(24,25)26)20-15(18)3-2-8-28-20;1-9-7-21(8-12(9)19)13-5-4-11(15(16,17)18)14-10(13)3-2-6-20-14;1-11(2,3)18-10(17)14-6-4-12(13,5-7-14)8-9(15)16;/h5-8,11,17,20H,9-10,12-16H2,1-4H3,(H,33,36);2-5,8,14,17,27H,6-7,9-13H2,1H3,(H,29,31);2-6,9,12H,7-8,19H2,1H3;4-8H2,1-3H3,(H,15,16);1H4/t17-,20+;14-,17+;9-,12+;;/m111../s1.
What are the key properties of tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine?
tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine has a molecular weight of 1549.70 g/mol, XLogP of 14.87, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[2-[[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]piperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;2-(4-fluoropiperidin-4-yl)-N-[(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-yl]acetamide;methane;(3R,4R)-4-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]pyrrolidin-3-amine is sourced from PubChem (CID 161158412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).