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

C36H33F4N3O3 — CID 155099052

IUPAC(2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-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(NC2CCC2)cc1
InChIInChI=1S/C36H33F4N3O3/c1-21-6-4-10-30(37)32(21)35(46)43-31-11-3-2-7-23(31)18-28(33(43)22-12-15-26(16-13-22)41-25-8-5-9-25)34(45)42-27-17-14-24(20-44)29(19-27)36(38,39)40/h2-4,6-7,10-17,19,25,28,33,41,44H,5,8-9,18,20H2,1H3,(H,42,45)/t28-,33-/m0/s1
InChIKeyBJNAFQIIWKXXTM-UVMMSNCQSA-N
MW631.67 g/mol
LogP7.81
Rot. Bonds7

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

(2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099052) has the molecular formula C36H33F4N3O3 and a molecular weight of 631.67 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099052
Molecular FormulaC36H33F4N3O3
Molecular Weight631.67 g/mol
Exact Mass631.25
IUPAC Name(2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-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(NC2CCC2)cc1
InChIInChI=1S/C36H33F4N3O3/c1-21-6-4-10-30(37)32(21)35(46)43-31-11-3-2-7-23(31)18-28(33(43)22-12-15-26(16-13-22)41-25-8-5-9-25)34(45)42-27-17-14-24(20-44)29(19-27)36(38,39)40/h2-4,6-7,10-17,19,25,28,33,41,44H,5,8-9,18,20H2,1H3,(H,42,45)/t28-,33-/m0/s1
InChIKeyBJNAFQIIWKXXTM-UVMMSNCQSA-N
XLogP7.81
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.67
LogP ≤ 57.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099052) is (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-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(NC2CCC2)cc1.
What is the InChIKey of (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is BJNAFQIIWKXXTM-UVMMSNCQSA-N. The full InChI is InChI=1S/C36H33F4N3O3/c1-21-6-4-10-30(37)32(21)35(46)43-31-11-3-2-7-23(31)18-28(33(43)22-12-15-26(16-13-22)41-25-8-5-9-25)34(45)42-27-17-14-24(20-44)29(19-27)36(38,39)40/h2-4,6-7,10-17,19,25,28,33,41,44H,5,8-9,18,20H2,1H3,(H,42,45)/t28-,33-/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 631.67 g/mol, XLogP of 7.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclobutylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).