2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide

C28H27ClF2N2O5S — CID 142457562

IUPAC2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1F
InChIInChI=1S/C28H27ClF2N2O5S/c1-28(2,38-22-11-5-19(6-12-22)26(34)18-3-7-20(29)8-4-18)27(35)32-25-15-16-33(17-24(25)31)39(36,37)23-13-9-21(30)10-14-23/h3-14,24-25H,15-17H2,1-2H3,(H,32,35)/t24-,25-/m1/s1
InChIKeyDSWLTJXBGCTPNV-JWQCQUIFSA-N
MW577.05 g/mol
LogP4.78
Rot. Bonds8

About 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide

2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide (PubChem CID 142457562) has the molecular formula C28H27ClF2N2O5S and a molecular weight of 577.05 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide
PubChem CID142457562
Molecular FormulaC28H27ClF2N2O5S
Molecular Weight577.05 g/mol
Exact Mass576.13
IUPAC Name2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide
SMILESCC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1F
InChIInChI=1S/C28H27ClF2N2O5S/c1-28(2,38-22-11-5-19(6-12-22)26(34)18-3-7-20(29)8-4-18)27(35)32-25-15-16-33(17-24(25)31)39(36,37)23-13-9-21(30)10-14-23/h3-14,24-25H,15-17H2,1-2H3,(H,32,35)/t24-,25-/m1/s1
InChIKeyDSWLTJXBGCTPNV-JWQCQUIFSA-N
XLogP4.78
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.05
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
The IUPAC name of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide (CID 142457562) is 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide is CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1F.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
The InChIKey is DSWLTJXBGCTPNV-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H27ClF2N2O5S/c1-28(2,38-22-11-5-19(6-12-22)26(34)18-3-7-20(29)8-4-18)27(35)32-25-15-16-33(17-24(25)31)39(36,37)23-13-9-21(30)10-14-23/h3-14,24-25H,15-17H2,1-2H3,(H,32,35)/t24-,25-/m1/s1.
What are the key properties of 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide?
2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide has a molecular weight of 577.05 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)phenoxy]-N-[(3R,4R)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 142457562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).