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

C31H32F4N2O6S — CID 118111371

IUPAC5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3-c3ccccc3)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31FN2O4S.C2HF3O2/c1-37(34,35)31-29(33)26-16-25(21-13-14-21)28(17-27(26)30)36-23-11-7-15-32(19-23)18-22-10-5-6-12-24(22)20-8-3-2-4-9-20;3-2(4,5)1(6)7/h2-6,8-10,12,16-17,21,23H,7,11,13-15,18-19H2,1H3,(H,31,33);(H,6,7)/t23-;/m1./s1
InChIKeyLRVYKPOHYDRILT-GNAFDRTKSA-N
MW636.66 g/mol
LogP5.74
Rot. Bonds8

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

5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 118111371) has the molecular formula C31H32F4N2O6S and a molecular weight of 636.66 g/mol. Its IUPAC name is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID118111371
Molecular FormulaC31H32F4N2O6S
Molecular Weight636.66 g/mol
Exact Mass636.19
IUPAC Name5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3-c3ccccc3)C2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31FN2O4S.C2HF3O2/c1-37(34,35)31-29(33)26-16-25(21-13-14-21)28(17-27(26)30)36-23-11-7-15-32(19-23)18-22-10-5-6-12-24(22)20-8-3-2-4-9-20;3-2(4,5)1(6)7/h2-6,8-10,12,16-17,21,23H,7,11,13-15,18-19H2,1H3,(H,31,33);(H,6,7)/t23-;/m1./s1
InChIKeyLRVYKPOHYDRILT-GNAFDRTKSA-N
XLogP5.74
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.66
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid (CID 118111371) is 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)NC(=O)c1cc(C2CC2)c(O[C@@H]2CCCN(Cc3ccccc3-c3ccccc3)C2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is LRVYKPOHYDRILT-GNAFDRTKSA-N. The full InChI is InChI=1S/C29H31FN2O4S.C2HF3O2/c1-37(34,35)31-29(33)26-16-25(21-13-14-21)28(17-27(26)30)36-23-11-7-15-32(19-23)18-22-10-5-6-12-24(22)20-8-3-2-4-9-20;3-2(4,5)1(6)7/h2-6,8-10,12,16-17,21,23H,7,11,13-15,18-19H2,1H3,(H,31,33);(H,6,7)/t23-;/m1./s1.
What are the key properties of 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid?
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 636.66 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[(3R)-1-[(2-phenylphenyl)methyl]piperidin-3-yl]oxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118111371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).