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

C27H34F4N4O3 — CID 137423818

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
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34F4N4O3/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/h5-8,11,17,20H,9-10,12-16H2,1-4H3,(H,33,36)/t17-,20+/m1/s1
InChIKeyPMBSANJFTWJZBQ-XLIONFOSSA-N
MW538.59 g/mol
LogP5.32
Rot. Bonds4

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

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 (PubChem CID 137423818) has the molecular formula C27H34F4N4O3 and a molecular weight of 538.59 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.

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
PubChem CID137423818
Molecular FormulaC27H34F4N4O3
Molecular Weight538.59 g/mol
Exact Mass538.26
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
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3ncccc23)C[C@@H]1NC(=O)CC1(F)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34F4N4O3/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/h5-8,11,17,20H,9-10,12-16H2,1-4H3,(H,33,36)/t17-,20+/m1/s1
InChIKeyPMBSANJFTWJZBQ-XLIONFOSSA-N
XLogP5.32
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 with MolForge

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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?
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 (CID 137423818) 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.
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?
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 is 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.
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?
The InChIKey is PMBSANJFTWJZBQ-XLIONFOSSA-N. The full InChI is InChI=1S/C27H34F4N4O3/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/h5-8,11,17,20H,9-10,12-16H2,1-4H3,(H,33,36)/t17-,20+/m1/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?
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 has a molecular weight of 538.59 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 137423818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).