bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine

C73H96F9N13O6 — CID 158592850

IUPACbis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
SMILESCC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1.CC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1.CC(C(=O)O)N1CC(NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/2C23H29F3N4O.C16H18F3N3.C11H20N2O4/c2*1-14-8-16(9-21(31)15(2)29-12-17(27)13-29)11-30(10-14)20-6-5-19(23(24,25)26)22-18(20)4-3-7-28-22;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-7(9(14)15)13-5-8(6-13)12-10(16)17-11(2,3)4/h2*3-7,14-17H,8-13,27H2,1-2H3;2-6,10-11H,7-9,20H2,1H3;7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t2*14-,15?,16-;10-,11+;/m000./s1
InChIKeyHUQROECJHNASRE-VFJUKBJCSA-N
MW1422.64 g/mol
LogP11.51
Rot. Bonds14

About bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine

bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine (PubChem CID 158592850) has the molecular formula C73H96F9N13O6 and a molecular weight of 1422.64 g/mol. Its IUPAC name is bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine.

Molecular Properties

Compound Namebis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
PubChem CID158592850
Molecular FormulaC73H96F9N13O6
Molecular Weight1422.64 g/mol
Exact Mass1421.75
IUPAC Namebis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
SMILESCC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1.CC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1.CC(C(=O)O)N1CC(NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3ncccc23)C1
InChIInChI=1S/2C23H29F3N4O.C16H18F3N3.C11H20N2O4/c2*1-14-8-16(9-21(31)15(2)29-12-17(27)13-29)11-30(10-14)20-6-5-19(23(24,25)26)22-18(20)4-3-7-28-22;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-7(9(14)15)13-5-8(6-13)12-10(16)17-11(2,3)4/h2*3-7,14-17H,8-13,27H2,1-2H3;2-6,10-11H,7-9,20H2,1H3;7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t2*14-,15?,16-;10-,11+;/m000./s1
InChIKeyHUQROECJHNASRE-VFJUKBJCSA-N
XLogP11.51
TPSA245.94 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.64
LogP ≤ 511.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine with MolForge

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Related Compounds

N-(1-methylpiperidin-4-yl)-1-[4-(3-oxo-9-quinolin-3-yl-2,4-dihydro-1H-pyrazino[2,3-c]quinolin-5-yl)-2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 67356301
benzyl-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 121333763
(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 129250953
tert-butyl N-[1-[3-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-2-oxopropyl]azetidin-3-yl]carbamate
CID 156156855
(2R)-2-amino-3,3,3-trifluoro-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide;(2S)-2-amino-3,3,3-trifluoro-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 156273627
(2R)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide;(2S)-2-amino-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3,3-trifluoropropanamide
CID 156273630
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
8-(5-amino-3,3-difluoropiperidin-1-yl)quinoxaline-5-carbonitrile;8-[5-(4-amino-4-methyl-2-oxopentyl)-3,3-difluoropiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl N-[5-[1-(8-cyanoquinoxalin-5-yl)-5,5-difluoropiperidin-3-yl]-2-methyl-4-oxopentan-2-yl]carbamate;methane;3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 157205943
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
(2S)-2-hydroxy-3-methylbutanoic acid;(2S)-2-hydroxy-3-methyl-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine
CID 157638339
2-aminoethyl-bis(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-(2-amino-2-oxoethyl)-[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]azanium;bis(2-aminoethyl)-[2-[[(4S)-4-amino-5-oxo-5-[[(2S)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentanoyl]amino]ethyl]-methylazanium;bis(2-aminoethyl)-[(4S)-4-amino-5-oxo-5-[[(2R)-3-oxo-4-quinolin-3-yl-1-[4-(trifluoromethyl)phenyl]butan-2-yl]amino]pentyl]-(carboxymethyl)azanium
CID 157720640

Frequently Asked Questions

What is the IUPAC name of bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
The IUPAC name of bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine (CID 158592850) is bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine.
What is the SMILES notation for bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
The canonical SMILES for bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine is CC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1.CC(C(=O)C[C@@H]1C[C@H](C)CN(c2ccc(C(F)(F)F)c3ncccc23)C1)N1CC(N)C1.CC(C(=O)O)N1CC(NC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C(F)(F)F)c3ncccc23)C1.
What is the InChIKey of bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
The InChIKey is HUQROECJHNASRE-VFJUKBJCSA-N. The full InChI is InChI=1S/2C23H29F3N4O.C16H18F3N3.C11H20N2O4/c2*1-14-8-16(9-21(31)15(2)29-12-17(27)13-29)11-30(10-14)20-6-5-19(23(24,25)26)22-18(20)4-3-7-28-22;1-10-7-11(20)9-22(8-10)14-5-4-13(16(17,18)19)15-12(14)3-2-6-21-15;1-7(9(14)15)13-5-8(6-13)12-10(16)17-11(2,3)4/h2*3-7,14-17H,8-13,27H2,1-2H3;2-6,10-11H,7-9,20H2,1H3;7-8H,5-6H2,1-4H3,(H,12,16)(H,14,15)/t2*14-,15?,16-;10-,11+;/m000./s1.
What are the key properties of bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine?
bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine has a molecular weight of 1422.64 g/mol, XLogP of 11.51, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(3-aminoazetidin-1-yl)-1-[(3S,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butan-2-one);2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]propanoic acid;(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-amine is sourced from PubChem (CID 158592850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).