2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid

C36H29FN2O3 — CID 151347802

IUPAC2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCC(Cc1cc(-c3ccccc3C(=O)O)ccc1F)=N2)c1ccc2ccccc2c1
InChIInChI=1S/C36H29FN2O3/c1-22(24-11-10-23-6-2-3-7-25(23)18-24)38-35(40)28-14-17-34-27(20-28)12-15-30(39-34)21-29-19-26(13-16-33(29)37)31-8-4-5-9-32(31)36(41)42/h2-11,13-14,16-20,22H,12,15,21H2,1H3,(H,38,40)(H,41,42)/t22-/m0/s1
InChIKeyOLVQFSAFEHIDMI-QFIPXVFZSA-N
MW556.64 g/mol
LogP8.10
Rot. Bonds7

About 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid

2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid (PubChem CID 151347802) has the molecular formula C36H29FN2O3 and a molecular weight of 556.64 g/mol. Its IUPAC name is 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid
PubChem CID151347802
Molecular FormulaC36H29FN2O3
Molecular Weight556.64 g/mol
Exact Mass556.22
IUPAC Name2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)CCC(Cc1cc(-c3ccccc3C(=O)O)ccc1F)=N2)c1ccc2ccccc2c1
InChIInChI=1S/C36H29FN2O3/c1-22(24-11-10-23-6-2-3-7-25(23)18-24)38-35(40)28-14-17-34-27(20-28)12-15-30(39-34)21-29-19-26(13-16-33(29)37)31-8-4-5-9-32(31)36(41)42/h2-11,13-14,16-20,22H,12,15,21H2,1H3,(H,38,40)(H,41,42)/t22-/m0/s1
InChIKeyOLVQFSAFEHIDMI-QFIPXVFZSA-N
XLogP8.10
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
2-[2-fluoro-3-[[6-(1-naphthalen-2-ylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123899971
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
4-methoxy-N-[(1R)-1-naphthalen-2-ylethyl]benzamide
CID 977744
2-[2-fluoro-3-[[6-(1-phenylethylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 123383084
N-[1-(3-fluorophenyl)ethyl]-1-[[4-[2-(methylcarbamoyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123920403
4-(methylsulfamoyl)-N-(1-naphthalen-2-ylethyl)benzamide
CID 51220036
N-[(1R)-1-(4-methylphenyl)ethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 59711004
2-chloro-N-(1-naphthalen-2-ylethyl)benzamide
CID 2950656
2-[4-[[7-[1-(3-chlorophenyl)ethylcarbamoyl]-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123923343
2,4-dimethyl-N-(1-naphthalen-2-ylethyl)benzamide
CID 43011349
4-[(1S)-1-[[6-(2,5-difluorophenyl)-3-[(1R)-1-naphthalen-2-ylethyl]benzotriazole-4-carbonyl]amino]ethyl]benzoic acid
CID 176773073

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid (CID 151347802) is 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid is C[C@H](NC(=O)c1ccc2c(c1)CCC(Cc1cc(-c3ccccc3C(=O)O)ccc1F)=N2)c1ccc2ccccc2c1.
What is the InChIKey of 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid?
The InChIKey is OLVQFSAFEHIDMI-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H29FN2O3/c1-22(24-11-10-23-6-2-3-7-25(23)18-24)38-35(40)28-14-17-34-27(20-28)12-15-30(39-34)21-29-19-26(13-16-33(29)37)31-8-4-5-9-32(31)36(41)42/h2-11,13-14,16-20,22H,12,15,21H2,1H3,(H,38,40)(H,41,42)/t22-/m0/s1.
What are the key properties of 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid?
2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid has a molecular weight of 556.64 g/mol, XLogP of 8.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-[[6-[[(1S)-1-naphthalen-2-ylethyl]carbamoyl]-3,4-dihydroquinolin-2-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 151347802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).