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

C28H33F4N3O4S — CID 118120567

IUPAC5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C28H33F4N3O4S/c1-2-40(37,38)34-27(36)23-13-22(18-3-4-18)26(14-24(23)29)39-16-17-7-9-35(10-8-17)15-21-11-20(28(30,31)32)12-25(33-21)19-5-6-19/h11-14,17-19H,2-10,15-16H2,1H3,(H,34,36)
InChIKeyQMRDOUTXSQARSD-UHFFFAOYSA-N
MW583.65 g/mol
LogP5.36
Rot. Bonds10

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

5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide (PubChem CID 118120567) has the molecular formula C28H33F4N3O4S and a molecular weight of 583.65 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
PubChem CID118120567
Molecular FormulaC28H33F4N3O4S
Molecular Weight583.65 g/mol
Exact Mass583.21
IUPAC Name5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C28H33F4N3O4S/c1-2-40(37,38)34-27(36)23-13-22(18-3-4-18)26(14-24(23)29)39-16-17-7-9-35(10-8-17)15-21-11-20(28(30,31)32)12-25(33-21)19-5-6-19/h11-14,17-19H,2-10,15-16H2,1H3,(H,34,36)
InChIKeyQMRDOUTXSQARSD-UHFFFAOYSA-N
XLogP5.36
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.65
LogP ≤ 55.36
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]-N-ethylsulfonyl-2-fluorobenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide (CID 118120567) is 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide is CCS(=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]-N-ethylsulfonyl-2-fluorobenzamide?
The InChIKey is QMRDOUTXSQARSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F4N3O4S/c1-2-40(37,38)34-27(36)23-13-22(18-3-4-18)26(14-24(23)29)39-16-17-7-9-35(10-8-17)15-21-11-20(28(30,31)32)12-25(33-21)19-5-6-19/h11-14,17-19H,2-10,15-16H2,1H3,(H,34,36).
What are the key properties of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide?
5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]-N-ethylsulfonyl-2-fluorobenzamide has a molecular weight of 583.65 g/mol, XLogP of 5.36, 10 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]-N-ethylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 118120567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).