2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C31H29F5N4O6S2 — CID 127026250

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H29F5N4O6S2/c1-19(21-6-14-27(26(33)16-21)39-47(3,42)43)30(41)37-17-22-7-15-28(31(34,35)36)38-29(22)40(18-20-4-10-24(46-2)11-5-20)48(44,45)25-12-8-23(32)9-13-25/h4-16,19,39H,17-18H2,1-3H3,(H,37,41)
InChIKeyPYNPATCHJQZVPM-UHFFFAOYSA-N
MW712.72 g/mol
LogP5.57
Rot. Bonds12

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 127026250) has the molecular formula C31H29F5N4O6S2 and a molecular weight of 712.72 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID127026250
Molecular FormulaC31H29F5N4O6S2
Molecular Weight712.72 g/mol
Exact Mass712.14
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H29F5N4O6S2/c1-19(21-6-14-27(26(33)16-21)39-47(3,42)43)30(41)37-17-22-7-15-28(31(34,35)36)38-29(22)40(18-20-4-10-24(46-2)11-5-20)48(44,45)25-12-8-23(32)9-13-25/h4-16,19,39H,17-18H2,1-3H3,(H,37,41)
InChIKeyPYNPATCHJQZVPM-UHFFFAOYSA-N
XLogP5.57
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.72
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 127026250) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COc1ccc(CN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is PYNPATCHJQZVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F5N4O6S2/c1-19(21-6-14-27(26(33)16-21)39-47(3,42)43)30(41)37-17-22-7-15-28(31(34,35)36)38-29(22)40(18-20-4-10-24(46-2)11-5-20)48(44,45)25-12-8-23(32)9-13-25/h4-16,19,39H,17-18H2,1-3H3,(H,37,41).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 712.72 g/mol, XLogP of 5.57, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 127026250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).