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

C23H25F4N3O4S — CID 118110512

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1F
InChIInChI=1S/C23H25F4N3O4S/c1-35(32,33)29-22(31)19-11-18(14-2-3-14)15(10-20(19)24)13-30-8-6-17(7-9-30)34-21-5-4-16(12-28-21)23(25,26)27/h4-5,10-12,14,17H,2-3,6-9,13H2,1H3,(H,29,31)
InChIKeyISZSRLNGUGMFAI-UHFFFAOYSA-N
MW515.53 g/mol
LogP3.85
Rot. Bonds7

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

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide (PubChem CID 118110512) has the molecular formula C23H25F4N3O4S and a molecular weight of 515.53 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide
PubChem CID118110512
Molecular FormulaC23H25F4N3O4S
Molecular Weight515.53 g/mol
Exact Mass515.15
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1F
InChIInChI=1S/C23H25F4N3O4S/c1-35(32,33)29-22(31)19-11-18(14-2-3-14)15(10-20(19)24)13-30-8-6-17(7-9-30)34-21-5-4-16(12-28-21)23(25,26)27/h4-5,10-12,14,17H,2-3,6-9,13H2,1H3,(H,29,31)
InChIKeyISZSRLNGUGMFAI-UHFFFAOYSA-N
XLogP3.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.53
LogP ≤ 53.85
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-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide (CID 118110512) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)cc1F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide?
The InChIKey is ISZSRLNGUGMFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O4S/c1-35(32,33)29-22(31)19-11-18(14-2-3-14)15(10-20(19)24)13-30-8-6-17(7-9-30)34-21-5-4-16(12-28-21)23(25,26)27/h4-5,10-12,14,17H,2-3,6-9,13H2,1H3,(H,29,31).
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide?
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide has a molecular weight of 515.53 g/mol, XLogP of 3.85, 7 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-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 118110512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).