2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

C28H31F4N5O4S — CID 58873250

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIInChI=1S/C28H31F4N5O4S/c1-18(19-4-10-24(23(29)16-19)35-42(3,39)40)27(38)33-17-20-5-11-25(28(30,31)32)34-26(20)37-14-12-36(13-15-37)21-6-8-22(41-2)9-7-21/h4-11,16,18,35H,12-15,17H2,1-3H3,(H,33,38)
InChIKeyPYYQUBQDJYGJLH-UHFFFAOYSA-N
MW609.65 g/mol
LogP4.37
Rot. Bonds9

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (PubChem CID 58873250) has the molecular formula C28H31F4N5O4S and a molecular weight of 609.65 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
PubChem CID58873250
Molecular FormulaC28H31F4N5O4S
Molecular Weight609.65 g/mol
Exact Mass609.20
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide
SMILESCOc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1
InChIInChI=1S/C28H31F4N5O4S/c1-18(19-4-10-24(23(29)16-19)35-42(3,39)40)27(38)33-17-20-5-11-25(28(30,31)32)34-26(20)37-14-12-36(13-15-37)21-6-8-22(41-2)9-7-21/h4-11,16,18,35H,12-15,17H2,1-3H3,(H,33,38)
InChIKeyPYYQUBQDJYGJLH-UHFFFAOYSA-N
XLogP4.37
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide (CID 58873250) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is COc1ccc(N2CCN(c3nc(C(F)(F)F)ccc3CNC(=O)C(C)c3ccc(NS(C)(=O)=O)c(F)c3)CC2)cc1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
The InChIKey is PYYQUBQDJYGJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O4S/c1-18(19-4-10-24(23(29)16-19)35-42(3,39)40)27(38)33-17-20-5-11-25(28(30,31)32)34-26(20)37-14-12-36(13-15-37)21-6-8-22(41-2)9-7-21/h4-11,16,18,35H,12-15,17H2,1-3H3,(H,33,38).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide has a molecular weight of 609.65 g/mol, XLogP of 4.37, 9 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-(4-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)-3-pyridinyl]methyl]propanamide is sourced from PubChem (CID 58873250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).