N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide

C21H29F2N5O2S — CID 118173381

IUPACN-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1
InChIInChI=1S/C21H29F2N5O2S/c1-31(29,30)25-18-4-2-3-17(13-18)16-7-11-27(12-8-16)14-19-15-28(26-24-19)20-5-9-21(22,23)10-6-20/h2-4,13,15-16,20,25H,5-12,14H2,1H3
InChIKeyFAFWJXAEZLDZJJ-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.78
Rot. Bonds6

About N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide

N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide (PubChem CID 118173381) has the molecular formula C21H29F2N5O2S and a molecular weight of 453.56 g/mol. Its IUPAC name is N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide
PubChem CID118173381
Molecular FormulaC21H29F2N5O2S
Molecular Weight453.56 g/mol
Exact Mass453.20
IUPAC NameN-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1
InChIInChI=1S/C21H29F2N5O2S/c1-31(29,30)25-18-4-2-3-17(13-18)16-7-11-27(12-8-16)14-19-15-28(26-24-19)20-5-9-21(22,23)10-6-20/h2-4,13,15-16,20,25H,5-12,14H2,1H3
InChIKeyFAFWJXAEZLDZJJ-UHFFFAOYSA-N
XLogP3.78
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide (CID 118173381) is N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2CCN(Cc3cn(C4CCC(F)(F)CC4)nn3)CC2)c1.
What is the InChIKey of N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is FAFWJXAEZLDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O2S/c1-31(29,30)25-18-4-2-3-17(13-18)16-7-11-27(12-8-16)14-19-15-28(26-24-19)20-5-9-21(22,23)10-6-20/h2-4,13,15-16,20,25H,5-12,14H2,1H3.
What are the key properties of N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide?
N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 453.56 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[1-(4,4-difluorocyclohexyl)triazol-4-yl]methyl]piperidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 118173381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).