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

C30H33BrF3N3O3 — CID 162677965

IUPAC(4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC[C@H]1CCCN(c2nc3ccc(Br)cc3c(C(=O)NC[C@H](CCC(=O)O)c3ccccc3C(F)(F)F)c2C)C1
InChIInChI=1S/C30H33BrF3N3O3/c1-3-19-7-6-14-37(17-19)28-18(2)27(23-15-21(31)11-12-25(23)36-28)29(40)35-16-20(10-13-26(38)39)22-8-4-5-9-24(22)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-/m0/s1
InChIKeyNLHZGRFVEJVQEB-PMACEKPBSA-N
MW620.51 g/mol
LogP7.33
Rot. Bonds9

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

(4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid (PubChem CID 162677965) has the molecular formula C30H33BrF3N3O3 and a molecular weight of 620.51 g/mol. Its IUPAC name is (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
PubChem CID162677965
Molecular FormulaC30H33BrF3N3O3
Molecular Weight620.51 g/mol
Exact Mass619.17
IUPAC Name(4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid
SMILESCC[C@H]1CCCN(c2nc3ccc(Br)cc3c(C(=O)NC[C@H](CCC(=O)O)c3ccccc3C(F)(F)F)c2C)C1
InChIInChI=1S/C30H33BrF3N3O3/c1-3-19-7-6-14-37(17-19)28-18(2)27(23-15-21(31)11-12-25(23)36-28)29(40)35-16-20(10-13-26(38)39)22-8-4-5-9-24(22)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-/m0/s1
InChIKeyNLHZGRFVEJVQEB-PMACEKPBSA-N
XLogP7.33
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.51
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
The IUPAC name of (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid (CID 162677965) is (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid.
What is the SMILES notation for (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
The canonical SMILES for (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid is CC[C@H]1CCCN(c2nc3ccc(Br)cc3c(C(=O)NC[C@H](CCC(=O)O)c3ccccc3C(F)(F)F)c2C)C1.
What is the InChIKey of (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
The InChIKey is NLHZGRFVEJVQEB-PMACEKPBSA-N. The full InChI is InChI=1S/C30H33BrF3N3O3/c1-3-19-7-6-14-37(17-19)28-18(2)27(23-15-21(31)11-12-25(23)36-28)29(40)35-16-20(10-13-26(38)39)22-8-4-5-9-24(22)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-/m0/s1.
What are the key properties of (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid?
(4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid has a molecular weight of 620.51 g/mol, XLogP of 7.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[6-bromo-2-[(3S)-3-ethylpiperidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-[2-(trifluoromethyl)phenyl]pentanoic acid is sourced from PubChem (CID 162677965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).