2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C35H32F3N3O5 — CID 69211175

IUPAC2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(C(F)(F)F)c2)N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C35H32F3N3O5/c1-21-14-15-40(28(33(39)43)19-24-8-4-7-23-6-2-3-11-27(23)24)34(44)32(25-9-5-10-26(18-25)35(36,37)38)41(21)31(42)17-22-12-13-29-30(16-22)46-20-45-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,39,43)/t21-,28?,32+/m1/s1
InChIKeySRGMIUOBYPCVQL-SMGGOTKFSA-N
MW631.65 g/mol
LogP5.42
Rot. Bonds7

About 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 69211175) has the molecular formula C35H32F3N3O5 and a molecular weight of 631.65 g/mol. Its IUPAC name is 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID69211175
Molecular FormulaC35H32F3N3O5
Molecular Weight631.65 g/mol
Exact Mass631.23
IUPAC Name2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESC[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(C(F)(F)F)c2)N1C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C35H32F3N3O5/c1-21-14-15-40(28(33(39)43)19-24-8-4-7-23-6-2-3-11-27(23)24)34(44)32(25-9-5-10-26(18-25)35(36,37)38)41(21)31(42)17-22-12-13-29-30(16-22)46-20-45-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,39,43)/t21-,28?,32+/m1/s1
InChIKeySRGMIUOBYPCVQL-SMGGOTKFSA-N
XLogP5.42
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69208399
4-[4-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-7-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-2-oxoethyl]anilino]-4-oxobutanoic acid
CID 69208448
(2R)-2-[(3S,5R)-4-[2-(4-aminophenyl)acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69208431
(2R)-2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210267
2-[(3S,5R)-3-(3-chlorophenyl)-4-[2-(4-methoxyphenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210268
2-[3-(3-chlorophenyl)-4-[2-(4-cyanophenyl)acetyl]-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 69210140
2-[(3S)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(3-chlorophenyl)-5,5-dimethyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 163543613
2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68571962
N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide
CID 69207468
2-[4-[2-(1,3-dioxol-4-yl)-3-phenylpropanoyl]-3-(3-fluorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 91274615
N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
CID 90890968
2-[(3R,5R)-3-(3-chlorophenyl)-5-methyl-2-oxo-4-[2-[(2-piperazin-1-ylacetyl)amino]acetyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
CID 68570201

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 69211175) is 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is C[C@@H]1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(C(F)(F)F)c2)N1C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is SRGMIUOBYPCVQL-SMGGOTKFSA-N. The full InChI is InChI=1S/C35H32F3N3O5/c1-21-14-15-40(28(33(39)43)19-24-8-4-7-23-6-2-3-11-27(23)24)34(44)32(25-9-5-10-26(18-25)35(36,37)38)41(21)31(42)17-22-12-13-29-30(16-22)46-20-45-29/h2-13,16,18,21,28,32H,14-15,17,19-20H2,1H3,(H2,39,43)/t21-,28?,32+/m1/s1.
What are the key properties of 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 631.65 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-4-[2-(1,3-benzodioxol-5-yl)acetyl]-5-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 69211175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).