2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid

C28H23FN2O3 — CID 70326634

IUPAC2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1
InChIInChI=1S/C28H23FN2O3/c29-20-10-6-9-19(15-20)26(18-13-14-18)31-28(34)25-21-11-4-5-12-23(21)30-27(22(25)16-24(32)33)17-7-2-1-3-8-17/h1-12,15,18,26H,13-14,16H2,(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyHLZZQMQCRSTREJ-SANMLTNESA-N
MW454.50 g/mol
LogP5.55
Rot. Bonds7

About 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid

2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid (PubChem CID 70326634) has the molecular formula C28H23FN2O3 and a molecular weight of 454.50 g/mol. Its IUPAC name is 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid
PubChem CID70326634
Molecular FormulaC28H23FN2O3
Molecular Weight454.50 g/mol
Exact Mass454.17
IUPAC Name2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid
SMILESO=C(O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1
InChIInChI=1S/C28H23FN2O3/c29-20-10-6-9-19(15-20)26(18-13-14-18)31-28(34)25-21-11-4-5-12-23(21)30-27(22(25)16-24(32)33)17-7-2-1-3-8-17/h1-12,15,18,26H,13-14,16H2,(H,31,34)(H,32,33)/t26-/m0/s1
InChIKeyHLZZQMQCRSTREJ-SANMLTNESA-N
XLogP5.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.50
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid?
The IUPAC name of 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid (CID 70326634) is 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid is O=C(O)Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1.
What is the InChIKey of 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid?
The InChIKey is HLZZQMQCRSTREJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H23FN2O3/c29-20-10-6-9-19(15-20)26(18-13-14-18)31-28(34)25-21-11-4-5-12-23(21)30-27(22(25)16-24(32)33)17-7-2-1-3-8-17/h1-12,15,18,26H,13-14,16H2,(H,31,34)(H,32,33)/t26-/m0/s1.
What are the key properties of 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid?
2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid has a molecular weight of 454.50 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(S)-cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-2-phenylquinolin-3-yl]acetic acid is sourced from PubChem (CID 70326634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).