2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid

C32H28F2N2O3 — CID 126499667

IUPAC2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CCCN3Cc2ccc(-c3ccccc3C(=O)O)cc2F)cc1F
InChIInChI=1S/C32H28F2N2O3/c1-20-8-9-21(15-28(20)33)18-35-31(37)24-12-13-30-23(16-24)5-4-14-36(30)19-25-11-10-22(17-29(25)34)26-6-2-3-7-27(26)32(38)39/h2-3,6-13,15-17H,4-5,14,18-19H2,1H3,(H,35,37)(H,38,39)
InChIKeyNCXWOVQQAGQCII-UHFFFAOYSA-N
MW526.58 g/mol
LogP6.52
Rot. Bonds7

About 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid

2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 126499667) has the molecular formula C32H28F2N2O3 and a molecular weight of 526.58 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
PubChem CID126499667
Molecular FormulaC32H28F2N2O3
Molecular Weight526.58 g/mol
Exact Mass526.21
IUPAC Name2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1ccc(CNC(=O)c2ccc3c(c2)CCCN3Cc2ccc(-c3ccccc3C(=O)O)cc2F)cc1F
InChIInChI=1S/C32H28F2N2O3/c1-20-8-9-21(15-28(20)33)18-35-31(37)24-12-13-30-23(16-24)5-4-14-36(30)19-25-11-10-22(17-29(25)34)26-6-2-3-7-27(26)32(38)39/h2-3,6-13,15-17H,4-5,14,18-19H2,1H3,(H,35,37)(H,38,39)
InChIKeyNCXWOVQQAGQCII-UHFFFAOYSA-N
XLogP6.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.58
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-1-[[2-fluoro-3-(2-methylphenyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 126499328
N-[(3-fluoro-4-methylphenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 25316758
tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate
CID 123667195
1-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123558002
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
2-[4-fluoro-3-[[7-[[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]methyl]phenyl]benzoic acid
CID 126499523
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123899971
2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
CID 126499518
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
2-[4-[4-[5-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]-2-methylphenyl]-3-methylpentyl]phenyl]benzoic acid
CID 144948524
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-fluorobenzoic acid
CID 106699040

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid (CID 126499667) is 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid is Cc1ccc(CNC(=O)c2ccc3c(c2)CCCN3Cc2ccc(-c3ccccc3C(=O)O)cc2F)cc1F.
What is the InChIKey of 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is NCXWOVQQAGQCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N2O3/c1-20-8-9-21(15-28(20)33)18-35-31(37)24-12-13-30-23(16-24)5-4-14-36(30)19-25-11-10-22(17-29(25)34)26-6-2-3-7-27(26)32(38)39/h2-3,6-13,15-17H,4-5,14,18-19H2,1H3,(H,35,37)(H,38,39).
What are the key properties of 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 526.58 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 126499667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).