2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

C17H21F3N2O2 — CID 41074693

IUPAC2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)CN1CCCCCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c1-12(13-6-5-7-14(10-13)17(18,19)20)21-15(23)11-22-9-4-2-3-8-16(22)24/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyKJHSFGHGULBNNC-LBPRGKRZSA-N
MW342.36 g/mol
LogP3.29
Rot. Bonds4

About 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide

2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (PubChem CID 41074693) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
PubChem CID41074693
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
SMILESC[C@H](NC(=O)CN1CCCCCC1=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H21F3N2O2/c1-12(13-6-5-7-14(10-13)17(18,19)20)21-15(23)11-22-9-4-2-3-8-16(22)24/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1
InChIKeyKJHSFGHGULBNNC-LBPRGKRZSA-N
XLogP3.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 47005488
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 94107373
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 136577101
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 94118048
2-(propan-2-ylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 60683177
N-[(1S)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 94118050
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 122569948
N-[(1R)-1-(2-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31321499
(2R)-2-methylsulfanyl-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51953556
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
2-(2-oxoazepan-1-yl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856148
2-[2-oxo-2-[1-[3-(trifluoromethyl)phenyl]ethylamino]ethyl]sulfanylacetic acid
CID 115575103

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide (CID 41074693) is 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is C[C@H](NC(=O)CN1CCCCCC1=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
The InChIKey is KJHSFGHGULBNNC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-12(13-6-5-7-14(10-13)17(18,19)20)21-15(23)11-22-9-4-2-3-8-16(22)24/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,21,23)/t12-/m0/s1.
What are the key properties of 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide?
2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide has a molecular weight of 342.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazepan-1-yl)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 41074693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).