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

C24H25F3N4OS — CID 134142518

IUPAC(3R,5S)-N-benzyl-3,5-dimethyl-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)NCc1ccccc1
InChIInChI=1S/C24H25F3N4OS/c1-16-14-30(15-19-13-28-22(33-19)24(25,26)27)21-11-7-6-10-20(21)17(2)31(16)23(32)29-12-18-8-4-3-5-9-18/h3-11,13,16-17H,12,14-15H2,1-2H3,(H,29,32)/t16-,17+/m1/s1
InChIKeyYPEYQKOBQFSLNA-SJORKVTESA-N
MW474.55 g/mol
LogP5.84
Rot. Bonds4

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

(3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 134142518) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is (3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID134142518
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC Name(3R,5S)-N-benzyl-3,5-dimethyl-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)NCc1ccccc1
InChIInChI=1S/C24H25F3N4OS/c1-16-14-30(15-19-13-28-22(33-19)24(25,26)27)21-11-7-6-10-20(21)17(2)31(16)23(32)29-12-18-8-4-3-5-9-18/h3-11,13,16-17H,12,14-15H2,1-2H3,(H,29,32)/t16-,17+/m1/s1
InChIKeyYPEYQKOBQFSLNA-SJORKVTESA-N
XLogP5.84
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-N-benzyl-3,5-dimethyl-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)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 134142518) is (3R,5S)-N-benzyl-3,5-dimethyl-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)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R,5S)-N-benzyl-3,5-dimethyl-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)NCc1ccccc1.
What is the InChIKey of (3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is YPEYQKOBQFSLNA-SJORKVTESA-N. The full InChI is InChI=1S/C24H25F3N4OS/c1-16-14-30(15-19-13-28-22(33-19)24(25,26)27)21-11-7-6-10-20(21)17(2)31(16)23(32)29-12-18-8-4-3-5-9-18/h3-11,13,16-17H,12,14-15H2,1-2H3,(H,29,32)/t16-,17+/m1/s1.
What are the key properties of (3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-benzyl-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 134142518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).