(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

C17H22F3N3O3 — CID 41445196

IUPAC(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(=O)N1CCCN([C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3N3O3/c1-12(22-8-3-9-23(11-10-22)13(2)24)16(25)21-14-4-6-15(7-5-14)26-17(18,19)20/h4-7,12H,3,8-11H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeyWHIZLBIXUAWWKT-LBPRGKRZSA-N
MW373.38 g/mol
LogP2.47
Rot. Bonds4

About (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 41445196) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID41445196
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESCC(=O)N1CCCN([C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H22F3N3O3/c1-12(22-8-3-9-23(11-10-22)13(2)24)16(25)21-14-4-6-15(7-5-14)26-17(18,19)20/h4-7,12H,3,8-11H2,1-2H3,(H,21,25)/t12-/m0/s1
InChIKeyWHIZLBIXUAWWKT-LBPRGKRZSA-N
XLogP2.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55829823
(2R)-2-(4-ethylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 92763017
(2S)-2-(4-propylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 9390700
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907916
N-methyl-1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxamide
CID 42927395
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 111332468
2-[4-(2-phenoxyethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55370406
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]-N-phenylpiperidine-3-carboxamide
CID 46663268
2-[4-(4-hydroxybenzoyl)piperidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 86919392
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 8777313
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24945759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 41445196) is (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide is CC(=O)N1CCCN([C@@H](C)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is WHIZLBIXUAWWKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-12(22-8-3-9-23(11-10-22)13(2)24)16(25)21-14-4-6-15(7-5-14)26-17(18,19)20/h4-7,12H,3,8-11H2,1-2H3,(H,21,25)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide?
(2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 373.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetyl-1,4-diazepan-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 41445196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).