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

C27H31F4N3O4S — CID 118120682

IUPAC5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C27H31F4N3O4S/c1-39(36,37)33-26(35)22-12-21(17-2-3-17)25(13-23(22)28)38-15-16-6-8-34(9-7-16)14-20-10-19(27(29,30)31)11-24(32-20)18-4-5-18/h10-13,16-18H,2-9,14-15H2,1H3,(H,33,35)
InChIKeyKMXYAYHLGANJIA-UHFFFAOYSA-N
MW569.62 g/mol
LogP4.97
Rot. Bonds9

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

5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118120682) has the molecular formula C27H31F4N3O4S and a molecular weight of 569.62 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118120682
Molecular FormulaC27H31F4N3O4S
Molecular Weight569.62 g/mol
Exact Mass569.20
IUPAC Name5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C27H31F4N3O4S/c1-39(36,37)33-26(35)22-12-21(17-2-3-17)25(13-23(22)28)38-15-16-6-8-34(9-7-16)14-20-10-19(27(29,30)31)11-24(32-20)18-4-5-18/h10-13,16-18H,2-9,14-15H2,1H3,(H,33,35)
InChIKeyKMXYAYHLGANJIA-UHFFFAOYSA-N
XLogP4.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.62
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118120682) is 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is KMXYAYHLGANJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N3O4S/c1-39(36,37)33-26(35)22-12-21(17-2-3-17)25(13-23(22)28)38-15-16-6-8-34(9-7-16)14-20-10-19(27(29,30)31)11-24(32-20)18-4-5-18/h10-13,16-18H,2-9,14-15H2,1H3,(H,33,35).
What are the key properties of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 569.62 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).