(4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid

C29H31BrF3N3O4 — CID 162677981

IUPAC(4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCc1c(N2CCC[C@@H](C)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C29H31BrF3N3O4/c1-17-6-5-13-36(16-17)27-18(2)26(22-14-20(30)10-11-23(22)35-27)28(39)34-15-19(9-12-25(37)38)21-7-3-4-8-24(21)40-29(31,32)33/h3-4,7-8,10-11,14,17,19H,5-6,9,12-13,15-16H2,1-2H3,(H,34,39)(H,37,38)/t17-,19+/m1/s1
InChIKeyUUVYUJBIMCDQAA-MJGOQNOKSA-N
MW622.48 g/mol
LogP6.82
Rot. Bonds9

About (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid

(4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (PubChem CID 162677981) has the molecular formula C29H31BrF3N3O4 and a molecular weight of 622.48 g/mol. Its IUPAC name is (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.

Molecular Properties

Compound Name(4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
PubChem CID162677981
Molecular FormulaC29H31BrF3N3O4
Molecular Weight622.48 g/mol
Exact Mass621.15
IUPAC Name(4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid
SMILESCc1c(N2CCC[C@@H](C)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C29H31BrF3N3O4/c1-17-6-5-13-36(16-17)27-18(2)26(22-14-20(30)10-11-23(22)35-27)28(39)34-15-19(9-12-25(37)38)21-7-3-4-8-24(21)40-29(31,32)33/h3-4,7-8,10-11,14,17,19H,5-6,9,12-13,15-16H2,1-2H3,(H,34,39)(H,37,38)/t17-,19+/m1/s1
InChIKeyUUVYUJBIMCDQAA-MJGOQNOKSA-N
XLogP6.82
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.48
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The IUPAC name of (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid (CID 162677981) is (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid.
What is the SMILES notation for (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The canonical SMILES for (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is Cc1c(N2CCC[C@@H](C)C2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1OC(F)(F)F.
What is the InChIKey of (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
The InChIKey is UUVYUJBIMCDQAA-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H31BrF3N3O4/c1-17-6-5-13-36(16-17)27-18(2)26(22-14-20(30)10-11-23(22)35-27)28(39)34-15-19(9-12-25(37)38)21-7-3-4-8-24(21)40-29(31,32)33/h3-4,7-8,10-11,14,17,19H,5-6,9,12-13,15-16H2,1-2H3,(H,34,39)(H,37,38)/t17-,19+/m1/s1.
What are the key properties of (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid?
(4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid has a molecular weight of 622.48 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[[6-bromo-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]quinoline-4-carbonyl]amino]-4-[2-(trifluoromethoxy)phenyl]pentanoic acid is sourced from PubChem (CID 162677981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).