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

C27H30F5N3O4S — CID 118120672

IUPAC5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C27H30F5N3O4S/c1-40(37,38)34-25(36)21-12-20(16-2-3-16)24(13-22(21)28)39-15-26(29)6-8-35(9-7-26)14-19-10-18(27(30,31)32)11-23(33-19)17-4-5-17/h10-13,16-17H,2-9,14-15H2,1H3,(H,34,36)
InChIKeyNEBJWACWBBVCSH-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.07
Rot. Bonds9

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

5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118120672) has the molecular formula C27H30F5N3O4S and a molecular weight of 587.61 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118120672
Molecular FormulaC27H30F5N3O4S
Molecular Weight587.61 g/mol
Exact Mass587.19
IUPAC Name5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)CC2)cc1F
InChIInChI=1S/C27H30F5N3O4S/c1-40(37,38)34-25(36)21-12-20(16-2-3-16)24(13-22(21)28)39-15-26(29)6-8-35(9-7-26)14-19-10-18(27(30,31)32)11-23(33-19)17-4-5-17/h10-13,16-17H,2-9,14-15H2,1H3,(H,34,36)
InChIKeyNEBJWACWBBVCSH-UHFFFAOYSA-N
XLogP5.07
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.07
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]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide (CID 118120672) is 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OCC2(F)CCN(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]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is NEBJWACWBBVCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F5N3O4S/c1-40(37,38)34-25(36)21-12-20(16-2-3-16)24(13-22(21)28)39-15-26(29)6-8-35(9-7-26)14-19-10-18(27(30,31)32)11-23(33-19)17-4-5-17/h10-13,16-17H,2-9,14-15H2,1H3,(H,34,36).
What are the key properties of 5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[[1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 587.61 g/mol, XLogP of 5.07, 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]-4-fluoropiperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).