2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

C17H22F3N3O3S — CID 163344929

IUPAC2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)C2CC2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O3S/c18-17(19,20)13-3-1-4-14(11-13)21-16(24)12-22-7-2-8-23(10-9-22)27(25,26)15-5-6-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,24)
InChIKeyFQPTUDWKYRPZTM-UHFFFAOYSA-N
MW405.44 g/mol
LogP2.14
Rot. Bonds5

About 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide

2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 163344929) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID163344929
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Name2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)C2CC2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H22F3N3O3S/c18-17(19,20)13-3-1-4-14(11-13)21-16(24)12-22-7-2-8-23(10-9-22)27(25,26)15-5-6-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,24)
InChIKeyFQPTUDWKYRPZTM-UHFFFAOYSA-N
XLogP2.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603
2-(4-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 31480654
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500965
2-[4-(difluoromethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 166601910
2-[3-(methylamino)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119920212
2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500983
2-(4-cyclopropylsulfonylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 155980857
2-[4-(triazol-1-yl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42609562
2-[cyclopentyl(methylsulfonyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113148963
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408
2-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 30486855
2-(4-benzyl-1,4-diazepan-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 16608496

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide (CID 163344929) is 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCN(S(=O)(=O)C2CC2)CC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FQPTUDWKYRPZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c18-17(19,20)13-3-1-4-14(11-13)21-16(24)12-22-7-2-8-23(10-9-22)27(25,26)15-5-6-15/h1,3-4,11,15H,2,5-10,12H2,(H,21,24).
What are the key properties of 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide?
2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 405.44 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 163344929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).