1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one

C24H25F3N4OS — CID 134135899

IUPAC1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
SMILESC[C@@H]1CN(Cc2cnc(C(F)(F)F)s2)c2ccccc2[C@H](C)N1C(=O)CCc1cccnc1
InChIInChI=1S/C24H25F3N4OS/c1-16-14-30(15-19-13-29-23(33-19)24(25,26)27)21-8-4-3-7-20(21)17(2)31(16)22(32)10-9-18-6-5-11-28-12-18/h3-8,11-13,16-17H,9-10,14-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyIQZAEMUOLQJOKA-SJORKVTESA-N
MW474.55 g/mol
LogP5.49
Rot. Bonds5

About 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one

1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one (PubChem CID 134135899) has the molecular formula C24H25F3N4OS and a molecular weight of 474.55 g/mol. Its IUPAC name is 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
PubChem CID134135899
Molecular FormulaC24H25F3N4OS
Molecular Weight474.55 g/mol
Exact Mass474.17
IUPAC Name1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one
SMILESC[C@@H]1CN(Cc2cnc(C(F)(F)F)s2)c2ccccc2[C@H](C)N1C(=O)CCc1cccnc1
InChIInChI=1S/C24H25F3N4OS/c1-16-14-30(15-19-13-29-23(33-19)24(25,26)27)21-8-4-3-7-20(21)17(2)31(16)22(32)10-9-18-6-5-11-28-12-18/h3-8,11-13,16-17H,9-10,14-15H2,1-2H3/t16-,17+/m1/s1
InChIKeyIQZAEMUOLQJOKA-SJORKVTESA-N
XLogP5.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one (CID 134135899) is 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one is C[C@@H]1CN(Cc2cnc(C(F)(F)F)s2)c2ccccc2[C@H](C)N1C(=O)CCc1cccnc1.
What is the InChIKey of 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
The InChIKey is IQZAEMUOLQJOKA-SJORKVTESA-N. The full InChI is InChI=1S/C24H25F3N4OS/c1-16-14-30(15-19-13-29-23(33-19)24(25,26)27)21-8-4-3-7-20(21)17(2)31(16)22(32)10-9-18-6-5-11-28-12-18/h3-8,11-13,16-17H,9-10,14-15H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one?
1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one has a molecular weight of 474.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-3,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 134135899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).