5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide

C24H27F4N3O4S — CID 118120702

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cccc(C(F)(F)F)n3)CC2)cc1F
InChIInChI=1S/C24H27F4N3O4S/c1-36(33,34)30-23(32)19-11-18(16-5-6-16)21(12-20(19)25)35-14-15-7-9-31(10-8-15)13-17-3-2-4-22(29-17)24(26,27)28/h2-4,11-12,15-16H,5-10,13-14H2,1H3,(H,30,32)
InChIKeyJCVKMOVQZFPKAU-UHFFFAOYSA-N
MW529.56 g/mol
LogP4.10
Rot. Bonds8

About 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide (PubChem CID 118120702) has the molecular formula C24H27F4N3O4S and a molecular weight of 529.56 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
PubChem CID118120702
Molecular FormulaC24H27F4N3O4S
Molecular Weight529.56 g/mol
Exact Mass529.17
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cccc(C(F)(F)F)n3)CC2)cc1F
InChIInChI=1S/C24H27F4N3O4S/c1-36(33,34)30-23(32)19-11-18(16-5-6-16)21(12-20(19)25)35-14-15-7-9-31(10-8-15)13-17-3-2-4-22(29-17)24(26,27)28/h2-4,11-12,15-16H,5-10,13-14H2,1H3,(H,30,32)
InChIKeyJCVKMOVQZFPKAU-UHFFFAOYSA-N
XLogP4.10
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 54.10
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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide (CID 118120702) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cccc(C(F)(F)F)n3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
The InChIKey is JCVKMOVQZFPKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O4S/c1-36(33,34)30-23(32)19-11-18(16-5-6-16)21(12-20(19)25)35-14-15-7-9-31(10-8-15)13-17-3-2-4-22(29-17)24(26,27)28/h2-4,11-12,15-16H,5-10,13-14H2,1H3,(H,30,32).
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide has a molecular weight of 529.56 g/mol, XLogP of 4.10, 8 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-[[6-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide is sourced from PubChem (CID 118120702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).