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

C32H29FN2O3 — CID 123383084

IUPAC2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)O)c1F)c1ccccc1
InChIInChI=1S/C32H29FN2O3/c1-21(22-9-3-2-4-10-22)34-31(36)24-16-17-29-23(19-24)12-8-18-35(29)20-25-11-7-15-27(30(25)33)26-13-5-6-14-28(26)32(37)38/h2-7,9-11,13-17,19,21H,8,12,18,20H2,1H3,(H,34,36)(H,37,38)
InChIKeyUQPCMKROMNOVLW-UHFFFAOYSA-N
MW508.59 g/mol
LogP6.63
Rot. Bonds7

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

2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 123383084) has the molecular formula C32H29FN2O3 and a molecular weight of 508.59 g/mol. Its IUPAC name is 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
PubChem CID123383084
Molecular FormulaC32H29FN2O3
Molecular Weight508.59 g/mol
Exact Mass508.22
IUPAC Name2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
SMILESCC(NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)O)c1F)c1ccccc1
InChIInChI=1S/C32H29FN2O3/c1-21(22-9-3-2-4-10-22)34-31(36)24-16-17-29-23(19-24)12-8-18-35(29)20-25-11-7-15-27(30(25)33)26-13-5-6-14-28(26)32(37)38/h2-7,9-11,13-17,19,21H,8,12,18,20H2,1H3,(H,34,36)(H,37,38)
InChIKeyUQPCMKROMNOVLW-UHFFFAOYSA-N
XLogP6.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123899971
tert-butyl 2-[2-fluoro-3-[[6-[[(1S)-1-phenylethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate;1-[[2-fluoro-3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid;methane;(1S)-1-phenylethanamine
CID 157383212
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
N-[(3-fluoro-4-methylphenyl)methyl]-1-[[2-fluoro-3-(2-methylphenyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 126499328
2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
CID 126499244
1-[(2,4-difluorophenyl)methyl]-N-(1-naphthalen-1-ylethyl)-2,3-dihydroindole-5-carboxamide
CID 123844662
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 126499667
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
4-(3,4-dihydro-2H-quinolin-1-ylmethyl)-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 43916498
2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123923343
N-[1-(4-fluorophenyl)ethyl]-1-(3-methylbenzoyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 132664986
N-(piperidin-4-ylmethyl)-1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 134253868

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid (CID 123383084) is 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid is CC(NC(=O)c1ccc2c(c1)CCCN2Cc1cccc(-c2ccccc2C(=O)O)c1F)c1ccccc1.
What is the InChIKey of 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is UQPCMKROMNOVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN2O3/c1-21(22-9-3-2-4-10-22)34-31(36)24-16-17-29-23(19-24)12-8-18-35(29)20-25-11-7-15-27(30(25)33)26-13-5-6-14-28(26)32(37)38/h2-7,9-11,13-17,19,21H,8,12,18,20H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid?
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 508.59 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 123383084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).