5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid

C26H27F7N2O7S — CID 118111223

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3cccc(OC(F)(F)F)c3)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F4N2O5S.C2HF3O2/c1-36(32,33)29-23(31)20-11-19(16-7-8-16)22(12-21(20)25)34-18-6-3-9-30(14-18)13-15-4-2-5-17(10-15)35-24(26,27)28;3-2(4,5)1(6)7/h2,4-5,10-12,16,18H,3,6-9,13-14H2,1H3,(H,29,31);(H,6,7)
InChIKeyUKJBLGUTELJKJE-UHFFFAOYSA-N
MW644.56 g/mol
LogP4.97
Rot. Bonds8

About 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118111223) has the molecular formula C26H27F7N2O7S and a molecular weight of 644.56 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID118111223
Molecular FormulaC26H27F7N2O7S
Molecular Weight644.56 g/mol
Exact Mass644.14
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3cccc(OC(F)(F)F)c3)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26F4N2O5S.C2HF3O2/c1-36(32,33)29-23(31)20-11-19(16-7-8-16)22(12-21(20)25)34-18-6-3-9-30(14-18)13-15-4-2-5-17(10-15)35-24(26,27)28;3-2(4,5)1(6)7/h2,4-5,10-12,16,18H,3,6-9,13-14H2,1H3,(H,29,31);(H,6,7)
InChIKeyUKJBLGUTELJKJE-UHFFFAOYSA-N
XLogP4.97
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide
CID 118111220
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
CID 118111371
4-[1-[(4-tert-butylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110458
5-cyclopropyl-4-[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110875
5-cyclopropyl-2-fluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353804
4-[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 118110591
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118120241
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118359652
tert-butyl 4-[(3R)-1-benzylpiperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoate
CID 118120671
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[(3R)-1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 118111393

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid (CID 118111223) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3cccc(OC(F)(F)F)c3)C2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is UKJBLGUTELJKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N2O5S.C2HF3O2/c1-36(32,33)29-23(31)20-11-19(16-7-8-16)22(12-21(20)25)34-18-6-3-9-30(14-18)13-15-4-2-5-17(10-15)35-24(26,27)28;3-2(4,5)1(6)7/h2,4-5,10-12,16,18H,3,6-9,13-14H2,1H3,(H,29,31);(H,6,7).
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 644.56 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118111223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).