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

C35H33F4N3O3 — CID 155099051

IUPAC(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)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(NC(C)C)cc1
InChIInChI=1S/C35H33F4N3O3/c1-20(2)40-25-14-11-22(12-15-25)32-27(33(44)41-26-16-13-24(19-43)28(18-26)35(37,38)39)17-23-8-4-5-10-30(23)42(32)34(45)31-21(3)7-6-9-29(31)36/h4-16,18,20,27,32,40,43H,17,19H2,1-3H3,(H,41,44)/t27-,32-/m0/s1
InChIKeyVKYYYQMIZOAVSY-UCGGBYDDSA-N
MW619.66 g/mol
LogP7.66
Rot. Bonds7

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

(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 155099051) has the molecular formula C35H33F4N3O3 and a molecular weight of 619.66 g/mol. Its IUPAC name is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)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-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID155099051
Molecular FormulaC35H33F4N3O3
Molecular Weight619.66 g/mol
Exact Mass619.25
IUPAC Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)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(NC(C)C)cc1
InChIInChI=1S/C35H33F4N3O3/c1-20(2)40-25-14-11-22(12-15-25)32-27(33(44)41-26-16-13-24(19-43)28(18-26)35(37,38)39)17-23-8-4-5-10-30(23)42(32)34(45)31-21(3)7-6-9-29(31)36/h4-16,18,20,27,32,40,43H,17,19H2,1-3H3,(H,41,44)/t27-,32-/m0/s1
InChIKeyVKYYYQMIZOAVSY-UCGGBYDDSA-N
XLogP7.66
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.66
LogP ≤ 57.66
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)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)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-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide (CID 155099051) is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)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-[4-(propan-2-ylamino)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-[4-(propan-2-ylamino)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(NC(C)C)cc1.
What is the InChIKey of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is VKYYYQMIZOAVSY-UCGGBYDDSA-N. The full InChI is InChI=1S/C35H33F4N3O3/c1-20(2)40-25-14-11-22(12-15-25)32-27(33(44)41-26-16-13-24(19-43)28(18-26)35(37,38)39)17-23-8-4-5-10-30(23)42(32)34(45)31-21(3)7-6-9-29(31)36/h4-16,18,20,27,32,40,43H,17,19H2,1-3H3,(H,41,44)/t27-,32-/m0/s1.
What are the key properties of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide?
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 619.66 g/mol, XLogP of 7.66, 7 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)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-2-[4-(propan-2-ylamino)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 155099051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).