(4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid

C30H33BrF3N3O4 — CID 162677979

IUPAC(4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCC[C@@H]1CCCN(c2nc3ccc(Br)cc3c(C(=O)NC[C@@H](CCC(=O)O)c3ccccc3OC(F)(F)F)c2C)C1
InChIInChI=1S/C30H33BrF3N3O4/c1-3-19-7-6-14-37(17-19)28-18(2)27(23-15-21(31)11-12-24(23)36-28)29(40)35-16-20(10-13-26(38)39)22-8-4-5-9-25(22)41-30(32,33)34/h4-5,8-9,11-12,15,19-20H,3,6-7,10,13-14,16-17H2,1-2H3,(H,35,40)(H,38,39)/t19-,20-/m1/s1
InChIKeyDQRZOTAIJHFPHE-WOJBJXKFSA-N
MW636.51 g/mol
LogP7.21
Rot. Bonds10

About (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid

(4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (PubChem CID 162677979) has the molecular formula C30H33BrF3N3O4 and a molecular weight of 636.51 g/mol. Its IUPAC name is (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
PubChem CID162677979
Molecular FormulaC30H33BrF3N3O4
Molecular Weight636.51 g/mol
Exact Mass635.16
IUPAC Name(4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCC[C@@H]1CCCN(c2nc3ccc(Br)cc3c(C(=O)NC[C@@H](CCC(=O)O)c3ccccc3OC(F)(F)F)c2C)C1
InChIInChI=1S/C30H33BrF3N3O4/c1-3-19-7-6-14-37(17-19)28-18(2)27(23-15-21(31)11-12-24(23)36-28)29(40)35-16-20(10-13-26(38)39)22-8-4-5-9-25(22)41-30(32,33)34/h4-5,8-9,11-12,15,19-20H,3,6-7,10,13-14,16-17H2,1-2H3,(H,35,40)(H,38,39)/t19-,20-/m1/s1
InChIKeyDQRZOTAIJHFPHE-WOJBJXKFSA-N
XLogP7.21
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.51
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (CID 162677979) is (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.
What is the SMILES notation for (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The canonical SMILES for (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is CC[C@@H]1CCCN(c2nc3ccc(Br)cc3c(C(=O)NC[C@@H](CCC(=O)O)c3ccccc3OC(F)(F)F)c2C)C1.
What is the InChIKey of (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The InChIKey is DQRZOTAIJHFPHE-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H33BrF3N3O4/c1-3-19-7-6-14-37(17-19)28-18(2)27(23-15-21(31)11-12-24(23)36-28)29(40)35-16-20(10-13-26(38)39)22-8-4-5-9-25(22)41-30(32,33)34/h4-5,8-9,11-12,15,19-20H,3,6-7,10,13-14,16-17H2,1-2H3,(H,35,40)(H,38,39)/t19-,20-/m1/s1.
What are the key properties of (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
(4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid has a molecular weight of 636.51 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[6-bromo-2-[(3R)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 162677979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).