1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride

C22H34ClF3N2O3S — CID 172828487

IUPAC1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C22H33F3N2O3S.ClH/c1-3-26(14-7-8-16-27-15-6-4-5-9-21(27)28)18(2)17-19-10-12-20(13-11-19)31(29,30)22(23,24)25;/h10-13,18H,3-9,14-17H2,1-2H3;1H
InChIKeyVEUMEMVLWLJUPV-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.84
Rot. Bonds10

About 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride

1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride (PubChem CID 172828487) has the molecular formula C22H34ClF3N2O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride
PubChem CID172828487
Molecular FormulaC22H34ClF3N2O3S
Molecular Weight499.04 g/mol
Exact Mass498.19
IUPAC Name1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride
SMILESCCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C22H33F3N2O3S.ClH/c1-3-26(14-7-8-16-27-15-6-4-5-9-21(27)28)18(2)17-19-10-12-20(13-11-19)31(29,30)22(23,24)25;/h10-13,18H,3-9,14-17H2,1-2H3;1H
InChIKeyVEUMEMVLWLJUPV-UHFFFAOYSA-N
XLogP4.84
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride?
The IUPAC name of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride (CID 172828487) is 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride.
What is the SMILES notation for 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride?
The canonical SMILES for 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride is CCN(CCCCN1CCCCCC1=O)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.Cl.
What is the InChIKey of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride?
The InChIKey is VEUMEMVLWLJUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O3S.ClH/c1-3-26(14-7-8-16-27-15-6-4-5-9-21(27)28)18(2)17-19-10-12-20(13-11-19)31(29,30)22(23,24)25;/h10-13,18H,3-9,14-17H2,1-2H3;1H.
What are the key properties of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride?
1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride has a molecular weight of 499.04 g/mol, XLogP of 4.84, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]azepan-2-one;hydrochloride is sourced from PubChem (CID 172828487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).