(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide

C32H26F4N2O3 — CID 155099045

IUPAC(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H26F4N2O3/c1-19-8-7-12-26(33)28(19)31(41)38-27-13-6-5-11-21(27)16-24(29(38)20-9-3-2-4-10-20)30(40)37-23-15-14-22(18-39)25(17-23)32(34,35)36/h2-15,17,24,29,39H,16,18H2,1H3,(H,37,40)/t24-,29-/m0/s1
InChIKeyOHNQFJRRDQBJQG-OUTSHDOLSA-N
MW562.56 g/mol
LogP6.84
Rot. Bonds5

About (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide

(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099045) has the molecular formula C32H26F4N2O3 and a molecular weight of 562.56 g/mol. Its IUPAC name is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099045
Molecular FormulaC32H26F4N2O3
Molecular Weight562.56 g/mol
Exact Mass562.19
IUPAC Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C32H26F4N2O3/c1-19-8-7-12-26(33)28(19)31(41)38-27-13-6-5-11-21(27)16-24(29(38)20-9-3-2-4-10-20)30(40)37-23-15-14-22(18-39)25(17-23)32(34,35)36/h2-15,17,24,29,39H,16,18H2,1H3,(H,37,40)/t24-,29-/m0/s1
InChIKeyOHNQFJRRDQBJQG-OUTSHDOLSA-N
XLogP6.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099045) is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cccc(F)c1C(=O)N1c2ccccc2C[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is OHNQFJRRDQBJQG-OUTSHDOLSA-N. The full InChI is InChI=1S/C32H26F4N2O3/c1-19-8-7-12-26(33)28(19)31(41)38-27-13-6-5-11-21(27)16-24(29(38)20-9-3-2-4-10-20)30(40)37-23-15-14-22(18-39)25(17-23)32(34,35)36/h2-15,17,24,29,39H,16,18H2,1H3,(H,37,40)/t24-,29-/m0/s1.
What are the key properties of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 562.56 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-phenyl-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).