5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide

C26H29F4N3O4S — CID 118120661

IUPAC5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)C2)cc1F
InChIInChI=1S/C26H29F4N3O4S/c1-38(35,36)32-25(34)21-11-20(15-4-5-15)24(12-22(21)27)37-19-3-2-8-33(14-19)13-18-9-17(26(28,29)30)10-23(31-18)16-6-7-16/h9-12,15-16,19H,2-8,13-14H2,1H3,(H,32,34)/t19-/m1/s1
InChIKeyVKRFQEVWFMGEEK-LJQANCHMSA-N
MW555.59 g/mol
LogP4.73
Rot. Bonds8

About 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide

5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide (PubChem CID 118120661) has the molecular formula C26H29F4N3O4S and a molecular weight of 555.59 g/mol. Its IUPAC name is 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
PubChem CID118120661
Molecular FormulaC26H29F4N3O4S
Molecular Weight555.59 g/mol
Exact Mass555.18
IUPAC Name5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)C2)cc1F
InChIInChI=1S/C26H29F4N3O4S/c1-38(35,36)32-25(34)21-11-20(15-4-5-15)24(12-22(21)27)37-19-3-2-8-33(14-19)13-18-9-17(26(28,29)30)10-23(31-18)16-6-7-16/h9-12,15-16,19H,2-8,13-14H2,1H3,(H,32,34)/t19-/m1/s1
InChIKeyVKRFQEVWFMGEEK-LJQANCHMSA-N
XLogP4.73
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.59
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide (CID 118120661) is 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3cc(C(F)(F)F)cc(C4CC4)n3)C2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
The InChIKey is VKRFQEVWFMGEEK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F4N3O4S/c1-38(35,36)32-25(34)21-11-20(15-4-5-15)24(12-22(21)27)37-19-3-2-8-33(14-19)13-18-9-17(26(28,29)30)10-23(31-18)16-6-7-16/h9-12,15-16,19H,2-8,13-14H2,1H3,(H,32,34)/t19-/m1/s1.
What are the key properties of 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide?
5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide has a molecular weight of 555.59 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[(3R)-1-[[6-cyclopropyl-4-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide is sourced from PubChem (CID 118120661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).