(2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide

C25H26F4N4O3S — CID 144592766

IUPAC(2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCSCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)CC(N)=O)N=C(c2cccc(F)c2)c2cccc(C)c21
InChIInChI=1S/C25H26F4N4O3S/c1-14-5-3-8-18-20(15-6-4-7-17(26)11-15)31-22(24(36)33(13-37-2)21(14)18)32-23(35)16(12-19(30)34)9-10-25(27,28)29/h3-8,11,16,22H,9-10,12-13H2,1-2H3,(H2,30,34)(H,32,35)/t16-,22-/m1/s1
InChIKeyCNAOWLGCTZLYSS-OPAMFIHVSA-N
MW538.57 g/mol
LogP3.92
Rot. Bonds9

About (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide

(2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 144592766) has the molecular formula C25H26F4N4O3S and a molecular weight of 538.57 g/mol. Its IUPAC name is (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
PubChem CID144592766
Molecular FormulaC25H26F4N4O3S
Molecular Weight538.57 g/mol
Exact Mass538.17
IUPAC Name(2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide
SMILESCSCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)CC(N)=O)N=C(c2cccc(F)c2)c2cccc(C)c21
InChIInChI=1S/C25H26F4N4O3S/c1-14-5-3-8-18-20(15-6-4-7-17(26)11-15)31-22(24(36)33(13-37-2)21(14)18)32-23(35)16(12-19(30)34)9-10-25(27,28)29/h3-8,11,16,22H,9-10,12-13H2,1-2H3,(H2,30,34)(H,32,35)/t16-,22-/m1/s1
InChIKeyCNAOWLGCTZLYSS-OPAMFIHVSA-N
XLogP3.92
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide (CID 144592766) is (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is CSCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)CC(N)=O)N=C(c2cccc(F)c2)c2cccc(C)c21.
What is the InChIKey of (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is CNAOWLGCTZLYSS-OPAMFIHVSA-N. The full InChI is InChI=1S/C25H26F4N4O3S/c1-14-5-3-8-18-20(15-6-4-7-17(26)11-15)31-22(24(36)33(13-37-2)21(14)18)32-23(35)16(12-19(30)34)9-10-25(27,28)29/h3-8,11,16,22H,9-10,12-13H2,1-2H3,(H2,30,34)(H,32,35)/t16-,22-/m1/s1.
What are the key properties of (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide?
(2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 538.57 g/mol, XLogP of 3.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3S)-5-(3-fluorophenyl)-9-methyl-1-(methylsulfanylmethyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-2-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 144592766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).