(S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide

C24H23F6N3O3 — CID 52937271

IUPAC2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N[C@H]1CC2=CC=CC=C2CN(C1=O)CC(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H23F6N3O3/c1-14(34)31-20-9-16-5-3-4-6-17(16)12-33(22(20)36)13-21(35)32(2)11-15-7-18(23(25,26)27)10-19(8-15)24(28,29)30/h3-8,10,20H,9,11-13H2,1-2H3,(H,31,34)/t20-/m0/s1
InChIKeyQJHLLGCMNXHDQT-FQEVSTJZSA-N
MW515.40 g/mol
LogP3.40
Rot. Bonds5

About (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide

(S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide (PubChem CID 52937271) has the molecular formula C24H23F6N3O3 and a molecular weight of 515.40 g/mol. Its IUPAC name is 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name(S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide
PubChem CID52937271
Molecular FormulaC24H23F6N3O3
Molecular Weight515.40 g/mol
Exact Mass515.16
IUPAC Name2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylacetamide
SMILESCC(=O)N[C@H]1CC2=CC=CC=C2CN(C1=O)CC(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C24H23F6N3O3/c1-14(34)31-20-9-16-5-3-4-6-17(16)12-33(22(20)36)13-21(35)32(2)11-15-7-18(23(25,26)27)10-19(8-15)24(28,29)30/h3-8,10,20H,9,11-13H2,1-2H3,(H,31,34)/t20-/m0/s1
InChIKeyQJHLLGCMNXHDQT-FQEVSTJZSA-N
XLogP3.40
TPSA69.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity796

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10194634
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216510
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(3-fluorophenyl)phenyl]ethyl]amino}pentanamide
CID 10216511
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-(4-phenylphenyl)ethyl]amino}pentanamide
CID 23648300
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino}pentanamide
CID 23648301
RU82209
CID 447523
(3r)-4-[(3r)-3-Amino-4-(2,4,5-Trifluorophenyl)butanoyl]-3-(2,2,2-Trifluoroethyl)-1,4-Diazepan-2-One
CID 11592154
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288162
(2S)-N-(cyanomethyl)-2-{[(1S)-1-[4-(3,5-difluorophenyl)phenyl]-2,2,2-trifluoroethyl]amino}-4-methylpentanamide
CID 10288163
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
CID 11236208
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
CID 11270889

Frequently Asked Questions

What is the IUPAC name of (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide?
The IUPAC name of (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide (CID 52937271) is 2-[(4S)-4-acetamido-3-oxo-4,5-dihydro-1H-2-benzazepin-2-yl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide?
The canonical SMILES for (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide is CC(=O)N[C@H]1CC2=CC=CC=C2CN(C1=O)CC(=O)N(C)CC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide?
The InChIKey is QJHLLGCMNXHDQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H23F6N3O3/c1-14(34)31-20-9-16-5-3-4-6-17(16)12-33(22(20)36)13-21(35)32(2)11-15-7-18(23(25,26)27)10-19(8-15)24(28,29)30/h3-8,10,20H,9,11-13H2,1-2H3,(H,31,34)/t20-/m0/s1.
What are the key properties of (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide?
(S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide has a molecular weight of 515.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-2-(4-acetamido-3-oxo-4,5-dihydro-1H-benzo[c]azepin-2(3H)-yl)-N-(3,5-bis(trifluoromethyl)benzyl)-N-methylacetamide is sourced from PubChem (CID 52937271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).