2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C29H30F5N3O3S — CID 58873277

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H30F5N3O3S/c1-18(21-6-10-26(25(31)15-21)36-41(2,39)40)28(38)35-17-22-3-7-23(29(32,33)34)16-27(22)37-13-11-20(12-14-37)19-4-8-24(30)9-5-19/h3-10,15-16,18,20,36H,11-14,17H2,1-2H3,(H,35,38)
InChIKeyWMQSELOGNNSWDT-UHFFFAOYSA-N
MW595.63 g/mol
LogP6.16
Rot. Bonds8

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 58873277) has the molecular formula C29H30F5N3O3S and a molecular weight of 595.63 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID58873277
Molecular FormulaC29H30F5N3O3S
Molecular Weight595.63 g/mol
Exact Mass595.19
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C29H30F5N3O3S/c1-18(21-6-10-26(25(31)15-21)36-41(2,39)40)28(38)35-17-22-3-7-23(29(32,33)34)16-27(22)37-13-11-20(12-14-37)19-4-8-24(30)9-5-19/h3-10,15-16,18,20,36H,11-14,17H2,1-2H3,(H,35,38)
InChIKeyWMQSELOGNNSWDT-UHFFFAOYSA-N
XLogP6.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.63
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 58873277) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C(=O)NCc1ccc(C(F)(F)F)cc1N1CCC(c2ccc(F)cc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is WMQSELOGNNSWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5N3O3S/c1-18(21-6-10-26(25(31)15-21)36-41(2,39)40)28(38)35-17-22-3-7-23(29(32,33)34)16-27(22)37-13-11-20(12-14-37)19-4-8-24(30)9-5-19/h3-10,15-16,18,20,36H,11-14,17H2,1-2H3,(H,35,38).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 595.63 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-fluorophenyl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 58873277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).