(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide

C30H26F6N4O4 — CID 118732187

IUPAC(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(OC(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H26F6N4O4/c1-40-22-13-6-5-12-20(22)24(17-8-3-2-4-9-17)38-26(28(40)43)39-27(42)21(14-15-29(31,32)33)23(25(37)41)18-10-7-11-19(16-18)44-30(34,35)36/h2-13,16,21,23,26H,14-15H2,1H3,(H2,37,41)(H,39,42)/t21-,23+,26-/m1/s1
InChIKeyDGNPZFFWUMSXJB-VIICAESSSA-N
MW620.55 g/mol
LogP5.07
Rot. Bonds9

About (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide

(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118732187) has the molecular formula C30H26F6N4O4 and a molecular weight of 620.55 g/mol. Its IUPAC name is (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID118732187
Molecular FormulaC30H26F6N4O4
Molecular Weight620.55 g/mol
Exact Mass620.19
IUPAC Name(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(OC(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C30H26F6N4O4/c1-40-22-13-6-5-12-20(22)24(17-8-3-2-4-9-17)38-26(28(40)43)39-27(42)21(14-15-29(31,32)33)23(25(37)41)18-10-7-11-19(16-18)44-30(34,35)36/h2-13,16,21,23,26H,14-15H2,1H3,(H2,37,41)(H,39,42)/t21-,23+,26-/m1/s1
InChIKeyDGNPZFFWUMSXJB-VIICAESSSA-N
XLogP5.07
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 118732187) is (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide is CN1C(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c2cccc(OC(F)(F)F)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is DGNPZFFWUMSXJB-VIICAESSSA-N. The full InChI is InChI=1S/C30H26F6N4O4/c1-40-22-13-6-5-12-20(22)24(17-8-3-2-4-9-17)38-26(28(40)43)39-27(42)21(14-15-29(31,32)33)23(25(37)41)18-10-7-11-19(16-18)44-30(34,35)36/h2-13,16,21,23,26H,14-15H2,1H3,(H2,37,41)(H,39,42)/t21-,23+,26-/m1/s1.
What are the key properties of (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 620.55 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-2-[3-(trifluoromethoxy)phenyl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118732187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).