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

C37H36F4N2O4 — CID 155099048

IUPAC(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)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]1c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C37H36F4N2O4/c1-22-7-6-9-30(38)32(22)35(46)43-31-10-5-4-8-25(31)19-28(33(43)24-13-11-23(12-14-24)17-18-36(2,3)47)34(45)42-27-16-15-26(21-44)29(20-27)37(39,40)41/h4-16,20,28,33,44,47H,17-19,21H2,1-3H3,(H,42,45)/t28-,33-/m0/s1
InChIKeyFKCVDWVRBDKMGB-UVMMSNCQSA-N
MW648.70 g/mol
LogP7.55
Rot. Bonds8

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

(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099048) has the molecular formula C37H36F4N2O4 and a molecular weight of 648.70 g/mol. Its IUPAC name is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099048
Molecular FormulaC37H36F4N2O4
Molecular Weight648.70 g/mol
Exact Mass648.26
IUPAC Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)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]1c1ccc(CCC(C)(C)O)cc1
InChIInChI=1S/C37H36F4N2O4/c1-22-7-6-9-30(38)32(22)35(46)43-31-10-5-4-8-25(31)19-28(33(43)24-13-11-23(12-14-24)17-18-36(2,3)47)34(45)42-27-16-15-26(21-44)29(20-27)37(39,40)41/h4-16,20,28,33,44,47H,17-19,21H2,1-3H3,(H,42,45)/t28-,33-/m0/s1
InChIKeyFKCVDWVRBDKMGB-UVMMSNCQSA-N
XLogP7.55
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 57.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099048) is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)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]1c1ccc(CCC(C)(C)O)cc1.
What is the InChIKey of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is FKCVDWVRBDKMGB-UVMMSNCQSA-N. The full InChI is InChI=1S/C37H36F4N2O4/c1-22-7-6-9-30(38)32(22)35(46)43-31-10-5-4-8-25(31)19-28(33(43)24-13-11-23(12-14-24)17-18-36(2,3)47)34(45)42-27-16-15-26(21-44)29(20-27)37(39,40)41/h4-16,20,28,33,44,47H,17-19,21H2,1-3H3,(H,42,45)/t28-,33-/m0/s1.
What are the key properties of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 648.70 g/mol, XLogP of 7.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-(3-hydroxy-3-methylbutyl)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).