5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide

C26H29F4N3O4S — CID 118111052

IUPAC5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C26H29F4N3O4S/c27-22-13-24(19(17-3-4-17)12-20(22)25(34)32-38(35,36)18-5-6-18)37-15-16-7-10-33(11-8-16)14-23-21(26(28,29)30)2-1-9-31-23/h1-2,9,12-13,16-18H,3-8,10-11,14-15H2,(H,32,34)
InChIKeyIWAPMQRQKMUXBQ-UHFFFAOYSA-N
MW555.59 g/mol
LogP4.63
Rot. Bonds9

About 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide

5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide (PubChem CID 118111052) has the molecular formula C26H29F4N3O4S and a molecular weight of 555.59 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
PubChem CID118111052
Molecular FormulaC26H29F4N3O4S
Molecular Weight555.59 g/mol
Exact Mass555.18
IUPAC Name5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C26H29F4N3O4S/c27-22-13-24(19(17-3-4-17)12-20(22)25(34)32-38(35,36)18-5-6-18)37-15-16-7-10-33(11-8-16)14-23-21(26(28,29)30)2-1-9-31-23/h1-2,9,12-13,16-18H,3-8,10-11,14-15H2,(H,32,34)
InChIKeyIWAPMQRQKMUXBQ-UHFFFAOYSA-N
XLogP4.63
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide (CID 118111052) is 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.
What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide is O=C(NS(=O)(=O)C1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
The InChIKey is IWAPMQRQKMUXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O4S/c27-22-13-24(19(17-3-4-17)12-20(22)25(34)32-38(35,36)18-5-6-18)37-15-16-7-10-33(11-8-16)14-23-21(26(28,29)30)2-1-9-31-23/h1-2,9,12-13,16-18H,3-8,10-11,14-15H2,(H,32,34).
What are the key properties of 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide has a molecular weight of 555.59 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide is sourced from PubChem (CID 118111052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).