2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide

C22H28ClF3N6O3S — CID 54763932

IUPAC2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCCC1
InChIInChI=1S/C22H28ClF3N6O3S/c1-15(27-20(33)17-6-5-16(13-18(17)23)22(24,25)26)21(7-3-4-8-21)31-9-11-32(12-10-31)36(34,35)19-14-30(2)29-28-19/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,27,33)
InChIKeyHTAWJDMKCRASBY-UHFFFAOYSA-N
MW549.02 g/mol
LogP2.92
Rot. Bonds6

About 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide

2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 54763932) has the molecular formula C22H28ClF3N6O3S and a molecular weight of 549.02 g/mol. Its IUPAC name is 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID54763932
Molecular FormulaC22H28ClF3N6O3S
Molecular Weight549.02 g/mol
Exact Mass548.16
IUPAC Name2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide
SMILESCC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCCC1
InChIInChI=1S/C22H28ClF3N6O3S/c1-15(27-20(33)17-6-5-16(13-18(17)23)22(24,25)26)21(7-3-4-8-21)31-9-11-32(12-10-31)36(34,35)19-14-30(2)29-28-19/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,27,33)
InChIKeyHTAWJDMKCRASBY-UHFFFAOYSA-N
XLogP2.92
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide (CID 54763932) is 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide is CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCCC1.
What is the InChIKey of 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is HTAWJDMKCRASBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF3N6O3S/c1-15(27-20(33)17-6-5-16(13-18(17)23)22(24,25)26)21(7-3-4-8-21)31-9-11-32(12-10-31)36(34,35)19-14-30(2)29-28-19/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,27,33).
What are the key properties of 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 549.02 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54763932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).