5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide

C25H28F4N2O5S — CID 118110893

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C25H28F4N2O5S/c1-37(33,34)30-24(32)21-12-20(18-4-5-18)23(13-22(21)26)35-15-17-8-10-31(11-9-17)14-16-2-6-19(7-3-16)36-25(27,28)29/h2-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,1H3,(H,30,32)
InChIKeyQJNYOQCRJJMAOZ-UHFFFAOYSA-N
MW544.57 g/mol
LogP4.58
Rot. Bonds9

About 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide (PubChem CID 118110893) has the molecular formula C25H28F4N2O5S and a molecular weight of 544.57 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
PubChem CID118110893
Molecular FormulaC25H28F4N2O5S
Molecular Weight544.57 g/mol
Exact Mass544.17
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1F
InChIInChI=1S/C25H28F4N2O5S/c1-37(33,34)30-24(32)21-12-20(18-4-5-18)23(13-22(21)26)35-15-17-8-10-31(11-9-17)14-16-2-6-19(7-3-16)36-25(27,28)29/h2-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,1H3,(H,30,32)
InChIKeyQJNYOQCRJJMAOZ-UHFFFAOYSA-N
XLogP4.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide (CID 118110893) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
The InChIKey is QJNYOQCRJJMAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N2O5S/c1-37(33,34)30-24(32)21-12-20(18-4-5-18)23(13-22(21)26)35-15-17-8-10-31(11-9-17)14-16-2-6-19(7-3-16)36-25(27,28)29/h2-3,6-7,12-13,17-18H,4-5,8-11,14-15H2,1H3,(H,30,32).
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide?
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide has a molecular weight of 544.57 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]benzamide is sourced from PubChem (CID 118110893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).