(3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C22H22F3N5OS — CID 134153241

IUPAC(3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2cnc(C(F)(F)F)s2)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C22H22F3N5OS/c1-14-12-29(13-17-11-27-20(32-17)22(23,24)25)19-8-4-3-7-18(19)15(2)30(14)21(31)28-16-6-5-9-26-10-16/h3-11,14-15H,12-13H2,1-2H3,(H,28,31)/t14-,15+/m1/s1
InChIKeyGKWAPJKRLCMEES-CABCVRRESA-N
MW461.51 g/mol
LogP5.56
Rot. Bonds3

About (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134153241) has the molecular formula C22H22F3N5OS and a molecular weight of 461.51 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134153241
Molecular FormulaC22H22F3N5OS
Molecular Weight461.51 g/mol
Exact Mass461.15
IUPAC Name(3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(Cc2cnc(C(F)(F)F)s2)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1
InChIInChI=1S/C22H22F3N5OS/c1-14-12-29(13-17-11-27-20(32-17)22(23,24)25)19-8-4-3-7-18(19)15(2)30(14)21(31)28-16-6-5-9-26-10-16/h3-11,14-15H,12-13H2,1-2H3,(H,28,31)/t14-,15+/m1/s1
InChIKeyGKWAPJKRLCMEES-CABCVRRESA-N
XLogP5.56
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134153241) is (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(Cc2cnc(C(F)(F)F)s2)c2ccccc2[C@H](C)N1C(=O)Nc1cccnc1.
What is the InChIKey of (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is GKWAPJKRLCMEES-CABCVRRESA-N. The full InChI is InChI=1S/C22H22F3N5OS/c1-14-12-29(13-17-11-27-20(32-17)22(23,24)25)19-8-4-3-7-18(19)15(2)30(14)21(31)28-16-6-5-9-26-10-16/h3-11,14-15H,12-13H2,1-2H3,(H,28,31)/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-N-pyridin-3-yl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134153241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).