5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

C30H23F4N3O3 — CID 77396848

IUPAC5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESN#Cc1ccc(C(NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)C(F)(F)F)cc1
InChIInChI=1S/C30H23F4N3O3/c31-24-12-9-19(10-13-24)27-21(3-1-2-4-26(38)39)15-23-16-22(11-14-25(23)36-27)29(40)37-28(30(32,33)34)20-7-5-18(17-35)6-8-20/h5-16,28H,1-4H2,(H,37,40)(H,38,39)
InChIKeyYHDCGSSLGNTZKF-UHFFFAOYSA-N
MW549.52 g/mol
LogP6.74
Rot. Bonds9

About 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid

5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (PubChem CID 77396848) has the molecular formula C30H23F4N3O3 and a molecular weight of 549.52 g/mol. Its IUPAC name is 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
PubChem CID77396848
Molecular FormulaC30H23F4N3O3
Molecular Weight549.52 g/mol
Exact Mass549.17
IUPAC Name5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid
SMILESN#Cc1ccc(C(NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)C(F)(F)F)cc1
InChIInChI=1S/C30H23F4N3O3/c31-24-12-9-19(10-13-24)27-21(3-1-2-4-26(38)39)15-23-16-22(11-14-25(23)36-27)29(40)37-28(30(32,33)34)20-7-5-18(17-35)6-8-20/h5-16,28H,1-4H2,(H,37,40)(H,38,39)
InChIKeyYHDCGSSLGNTZKF-UHFFFAOYSA-N
XLogP6.74
TPSA103.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.52
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid (CID 77396848) is 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is N#Cc1ccc(C(NC(=O)c2ccc3nc(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)C(F)(F)F)cc1.
What is the InChIKey of 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
The InChIKey is YHDCGSSLGNTZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F4N3O3/c31-24-12-9-19(10-13-24)27-21(3-1-2-4-26(38)39)15-23-16-22(11-14-25(23)36-27)29(40)37-28(30(32,33)34)20-7-5-18(17-35)6-8-20/h5-16,28H,1-4H2,(H,37,40)(H,38,39).
What are the key properties of 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid?
5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid has a molecular weight of 549.52 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[1-(4-cyanophenyl)-2,2,2-trifluoroethyl]carbamoyl]-2-(4-fluorophenyl)quinolin-3-yl]pentanoic acid is sourced from PubChem (CID 77396848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).