2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide

C21H24ClF5N6O3S — CID 54764013

IUPAC2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)C3)CC2)nn1
InChIInChI=1S/C21H24ClF5N6O3S/c1-31-11-17(29-30-31)37(35,36)33-8-6-32(7-9-33)19(4-5-20(23,24)12-19)13-28-18(34)15-3-2-14(10-16(15)22)21(25,26)27/h2-3,10-11H,4-9,12-13H2,1H3,(H,28,34)
InChIKeySVZLGQHQAWIWLZ-UHFFFAOYSA-N
MW570.97 g/mol
LogP2.78
Rot. Bonds6

About 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide

2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 54764013) has the molecular formula C21H24ClF5N6O3S and a molecular weight of 570.97 g/mol. Its IUPAC name is 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID54764013
Molecular FormulaC21H24ClF5N6O3S
Molecular Weight570.97 g/mol
Exact Mass570.12
IUPAC Name2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)C3)CC2)nn1
InChIInChI=1S/C21H24ClF5N6O3S/c1-31-11-17(29-30-31)37(35,36)33-8-6-32(7-9-33)19(4-5-20(23,24)12-19)13-28-18(34)15-3-2-14(10-16(15)22)21(25,26)27/h2-3,10-11H,4-9,12-13H2,1H3,(H,28,34)
InChIKeySVZLGQHQAWIWLZ-UHFFFAOYSA-N
XLogP2.78
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.97
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide (CID 54764013) is 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide is Cn1cc(S(=O)(=O)N2CCN(C3(CNC(=O)c4ccc(C(F)(F)F)cc4Cl)CCC(F)(F)C3)CC2)nn1.
What is the InChIKey of 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is SVZLGQHQAWIWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF5N6O3S/c1-31-11-17(29-30-31)37(35,36)33-8-6-32(7-9-33)19(4-5-20(23,24)12-19)13-28-18(34)15-3-2-14(10-16(15)22)21(25,26)27/h2-3,10-11H,4-9,12-13H2,1H3,(H,28,34).
What are the key properties of 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide?
2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 570.97 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3,3-difluoro-1-[4-(1-methyltriazol-4-yl)sulfonylpiperazin-1-yl]cyclopentyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 54764013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).