(2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide

C14H24F3N3O2 — CID 95967262

IUPAC(2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide
SMILESCC[C@H]1CCCCCN1C(=O)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C14H24F3N3O2/c1-3-11-7-5-4-6-8-20(11)13(22)18-9-12(21)19(2)10-14(15,16)17/h11H,3-10H2,1-2H3,(H,18,22)/t11-/m0/s1
InChIKeyWXFYLVRVOXVGJT-NSHDSACASA-N
MW323.36 g/mol
LogP2.37
Rot. Bonds4

About (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide

(2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide (PubChem CID 95967262) has the molecular formula C14H24F3N3O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide
PubChem CID95967262
Molecular FormulaC14H24F3N3O2
Molecular Weight323.36 g/mol
Exact Mass323.18
IUPAC Name(2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide
SMILESCC[C@H]1CCCCCN1C(=O)NCC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C14H24F3N3O2/c1-3-11-7-5-4-6-8-20(11)13(22)18-9-12(21)19(2)10-14(15,16)17/h11H,3-10H2,1-2H3,(H,18,22)/t11-/m0/s1
InChIKeyWXFYLVRVOXVGJT-NSHDSACASA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]pyrrolidine-1-carboxamide
CID 97023650
3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841
2-ethylazepane-1-carbohydrazide
CID 104691127
2-ethyl-N-(methoxymethyl)piperidine-1-carboxamide
CID 108893599
N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 2930684
(2R)-N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 896060
N-cyclohexyl-2-ethylazepane-1-carboxamide
CID 113240213
2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
CID 104691013
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969
N-cyclopentyl-2-ethylpiperidine-1-carboxamide
CID 17174323
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide?
The IUPAC name of (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide (CID 95967262) is (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide.
What is the SMILES notation for (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide?
The canonical SMILES for (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide is CC[C@H]1CCCCCN1C(=O)NCC(=O)N(C)CC(F)(F)F.
What is the InChIKey of (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide?
The InChIKey is WXFYLVRVOXVGJT-NSHDSACASA-N. The full InChI is InChI=1S/C14H24F3N3O2/c1-3-11-7-5-4-6-8-20(11)13(22)18-9-12(21)19(2)10-14(15,16)17/h11H,3-10H2,1-2H3,(H,18,22)/t11-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide?
(2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide has a molecular weight of 323.36 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]azepane-1-carboxamide is sourced from PubChem (CID 95967262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).