2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide

C22H27ClF3N5O3S — CID 54764091

IUPAC2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCn1cc(S(=O)(=O)N2CCC(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C22H27ClF3N5O3S/c1-30-13-19(28-29-30)35(33,34)31-10-4-15(5-11-31)21(6-8-22(25,26)9-7-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
InChIKeyDCWUQWDXVQPWFD-UHFFFAOYSA-N
MW534.00 g/mol
LogP3.63
Rot. Bonds6

About 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide

2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide (PubChem CID 54764091) has the molecular formula C22H27ClF3N5O3S and a molecular weight of 534.00 g/mol. Its IUPAC name is 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide
PubChem CID54764091
Molecular FormulaC22H27ClF3N5O3S
Molecular Weight534.00 g/mol
Exact Mass533.15
IUPAC Name2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide
SMILESCn1cc(S(=O)(=O)N2CCC(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)nn1
InChIInChI=1S/C22H27ClF3N5O3S/c1-30-13-19(28-29-30)35(33,34)31-10-4-15(5-11-31)21(6-8-22(25,26)9-7-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32)
InChIKeyDCWUQWDXVQPWFD-UHFFFAOYSA-N
XLogP3.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide (CID 54764091) is 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide is Cn1cc(S(=O)(=O)N2CCC(C3(CNC(=O)c4ccc(F)cc4Cl)CCC(F)(F)CC3)CC2)nn1.
What is the InChIKey of 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide?
The InChIKey is DCWUQWDXVQPWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N5O3S/c1-30-13-19(28-29-30)35(33,34)31-10-4-15(5-11-31)21(6-8-22(25,26)9-7-21)14-27-20(32)17-3-2-16(24)12-18(17)23/h2-3,12-13,15H,4-11,14H2,1H3,(H,27,32).
What are the key properties of 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide?
2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide has a molecular weight of 534.00 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,4-difluoro-1-[1-(1-methyltriazol-4-yl)sulfonylpiperidin-4-yl]cyclohexyl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 54764091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).