(2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide

C30H26F6N4O3 — CID 73442298

IUPAC(2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c1ccccc1)N=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H26F6N4O3/c1-16-7-5-12-21-23(16)39-28(43)26(38-24(21)18-10-6-11-19(15-18)30(34,35)36)40-27(42)20(13-14-29(31,32)33)22(25(37)41)17-8-3-2-4-9-17/h2-12,15,20,22,26H,13-14H2,1H3,(H2,37,41)(H,39,43)(H,40,42)/t20-,22+,26-/m1/s1
InChIKeyWPJHLAYSEZYDAY-LIXHSBQKSA-N
MW604.55 g/mol
LogP5.47
Rot. Bonds8

About (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide

(2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 73442298) has the molecular formula C30H26F6N4O3 and a molecular weight of 604.55 g/mol. Its IUPAC name is (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID73442298
Molecular FormulaC30H26F6N4O3
Molecular Weight604.55 g/mol
Exact Mass604.19
IUPAC Name(2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c1ccccc1)N=C2c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H26F6N4O3/c1-16-7-5-12-21-23(16)39-28(43)26(38-24(21)18-10-6-11-19(15-18)30(34,35)36)40-27(42)20(13-14-29(31,32)33)22(25(37)41)17-8-3-2-4-9-17/h2-12,15,20,22,26H,13-14H2,1H3,(H2,37,41)(H,39,43)(H,40,42)/t20-,22+,26-/m1/s1
InChIKeyWPJHLAYSEZYDAY-LIXHSBQKSA-N
XLogP5.47
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.55
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-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)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide (CID 73442298) is (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is Cc1cccc2c1NC(=O)[C@@H](NC(=O)[C@H](CCC(F)(F)F)[C@@H](C(N)=O)c1ccccc1)N=C2c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is WPJHLAYSEZYDAY-LIXHSBQKSA-N. The full InChI is InChI=1S/C30H26F6N4O3/c1-16-7-5-12-21-23(16)39-28(43)26(38-24(21)18-10-6-11-19(15-18)30(34,35)36)40-27(42)20(13-14-29(31,32)33)22(25(37)41)17-8-3-2-4-9-17/h2-12,15,20,22,26H,13-14H2,1H3,(H2,37,41)(H,39,43)(H,40,42)/t20-,22+,26-/m1/s1.
What are the key properties of (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 604.55 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N'-[(3S)-9-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-phenyl-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 73442298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).