(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C23H30F3N5O3 — CID 137499325

IUPAC(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESC[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H30F3N5O3/c1-15-12-20(32)28-18-13-17(21(33)27-7-6-16-2-3-16)4-5-19(18)31(15)22(34)30-10-8-29(9-11-30)14-23(24,25)26/h4-5,13,15-16H,2-3,6-12,14H2,1H3,(H,27,33)(H,28,32)/t15-/m0/s1
InChIKeyDFFBKHGNMNLRBN-HNNXBMFYSA-N
MW481.52 g/mol
LogP3.05
Rot. Bonds5

About (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 137499325) has the molecular formula C23H30F3N5O3 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID137499325
Molecular FormulaC23H30F3N5O3
Molecular Weight481.52 g/mol
Exact Mass481.23
IUPAC Name(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESC[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C23H30F3N5O3/c1-15-12-20(32)28-18-13-17(21(33)27-7-6-16-2-3-16)4-5-19(18)31(15)22(34)30-10-8-29(9-11-30)14-23(24,25)26/h4-5,13,15-16H,2-3,6-12,14H2,1H3,(H,27,33)(H,28,32)/t15-/m0/s1
InChIKeyDFFBKHGNMNLRBN-HNNXBMFYSA-N
XLogP3.05
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide with MolForge

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Related Compounds

tert-butyl 4-[(2S)-7-(2-cyclopropylethylcarbamoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbonyl]piperazine-1-carboxylate
CID 149242317
(2S)-7-N-(2-cyclopropylethyl)-1-N-(1-ethylpiperidin-4-yl)-1-N,2-dimethyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1,7-dicarboxamide
CID 142529073
N-(2-cyclopropylethyl)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 137499276
(2S)-N-(2-cyclopropylethyl)-1-(3,3-difluoropyrrolidine-1-carbonyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 161492005
(2S)-1-[(3R)-3-aminopyrrolidine-1-carbonyl]-N-(2-cyclopropylethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1-benzazepine-7-carboxamide
CID 159772344
N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 137499266
(2S)-N-butyl-1-(2-fluorobenzoyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 155928431
3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide
CID 71979281
N-(2-cyclohexylethyl)-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712046
N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23736259
1-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 20968106
N-[2-(cycloheptylamino)ethyl]-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119620864

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 137499325) is (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is C[C@H]1CC(=O)Nc2cc(C(=O)NCCC3CC3)ccc2N1C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is DFFBKHGNMNLRBN-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30F3N5O3/c1-15-12-20(32)28-18-13-17(21(33)27-7-6-16-2-3-16)4-5-19(18)31(15)22(34)30-10-8-29(9-11-30)14-23(24,25)26/h4-5,13,15-16H,2-3,6-12,14H2,1H3,(H,27,33)(H,28,32)/t15-/m0/s1.
What are the key properties of (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
(2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 481.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-cyclopropylethyl)-2-methyl-4-oxo-1-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 137499325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).