(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide

C15H16F3N3O3 — CID 124886800

IUPAC(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CCCO1
InChIInChI=1S/C15H16F3N3O3/c1-10-9-21(5-2-6-23-10)14(22)20-12-3-4-13(11(7-12)8-19)24-15(16,17)18/h3-4,7,10H,2,5-6,9H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyPTLHHSYWHCLLON-JTQLQIEISA-N
MW343.31 g/mol
LogP3.10
Rot. Bonds2

About (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide

(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide (PubChem CID 124886800) has the molecular formula C15H16F3N3O3 and a molecular weight of 343.31 g/mol. Its IUPAC name is (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide
PubChem CID124886800
Molecular FormulaC15H16F3N3O3
Molecular Weight343.31 g/mol
Exact Mass343.11
IUPAC Name(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CCCO1
InChIInChI=1S/C15H16F3N3O3/c1-10-9-21(5-2-6-23-10)14(22)20-12-3-4-13(11(7-12)8-19)24-15(16,17)18/h3-4,7,10H,2,5-6,9H2,1H3,(H,20,22)/t10-/m0/s1
InChIKeyPTLHHSYWHCLLON-JTQLQIEISA-N
XLogP3.10
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide 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

1-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092750
N-(3-cyano-4-ethoxyphenyl)-2-(2-methoxyethyl)morpholine-4-carboxamide
CID 118769323
(2R)-N-(4-chloro-3-methylsulfonylphenyl)-2-methyl-1,4-oxazepane-4-carboxamide
CID 124621858
(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 125141428
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
5-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]pyridine-3-carboxylic acid
CID 63157861
4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62966579
(6R)-N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
CID 97279682
2-[[3-cyano-4-(trifluoromethoxy)phenyl]carbamoylamino]-2-methylbutanoic acid
CID 139384568
N-(3-cyano-4-ethoxyphenyl)-3-propoxypiperidine-1-carboxamide
CID 118768650
(2S,6S)-2,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]morpholine-4-carboxamide
CID 51427241
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)piperidine-1-carboxamide
CID 71991819

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The IUPAC name of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide (CID 124886800) is (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide.
What is the SMILES notation for (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The canonical SMILES for (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide is C[C@H]1CN(C(=O)Nc2ccc(OC(F)(F)F)c(C#N)c2)CCCO1.
What is the InChIKey of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide?
The InChIKey is PTLHHSYWHCLLON-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16F3N3O3/c1-10-9-21(5-2-6-23-10)14(22)20-12-3-4-13(11(7-12)8-19)24-15(16,17)18/h3-4,7,10H,2,5-6,9H2,1H3,(H,20,22)/t10-/m0/s1.
What are the key properties of (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide?
(2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide has a molecular weight of 343.31 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-cyano-4-(trifluoromethoxy)phenyl]-2-methyl-1,4-oxazepane-4-carboxamide is sourced from PubChem (CID 124886800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).