2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide

C28H31F4N5O3S — CID 91087660

IUPAC2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide
SMILESCc1ccccc1N1CCN(C(NC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)(c2cccnc2)C(F)(F)F)CC1
InChIInChI=1S/C28H31F4N5O3S/c1-19-7-4-5-9-25(19)36-13-15-37(16-14-36)27(28(30,31)32,22-8-6-12-33-18-22)34-26(38)20(2)21-10-11-24(23(29)17-21)35-41(3,39)40/h4-12,17-18,20,35H,13-16H2,1-3H3,(H,34,38)
InChIKeyXSLXCJHDEAVSDG-UHFFFAOYSA-N
MW593.65 g/mol
LogP4.36
Rot. Bonds8

About 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide (PubChem CID 91087660) has the molecular formula C28H31F4N5O3S and a molecular weight of 593.65 g/mol. Its IUPAC name is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide
PubChem CID91087660
Molecular FormulaC28H31F4N5O3S
Molecular Weight593.65 g/mol
Exact Mass593.21
IUPAC Name2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide
SMILESCc1ccccc1N1CCN(C(NC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)(c2cccnc2)C(F)(F)F)CC1
InChIInChI=1S/C28H31F4N5O3S/c1-19-7-4-5-9-25(19)36-13-15-37(16-14-36)27(28(30,31)32,22-8-6-12-33-18-22)34-26(38)20(2)21-10-11-24(23(29)17-21)35-41(3,39)40/h4-12,17-18,20,35H,13-16H2,1-3H3,(H,34,38)
InChIKeyXSLXCJHDEAVSDG-UHFFFAOYSA-N
XLogP4.36
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.65
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?
The IUPAC name of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide (CID 91087660) is 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide.
What is the SMILES notation for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?
The canonical SMILES for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide is Cc1ccccc1N1CCN(C(NC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)(c2cccnc2)C(F)(F)F)CC1.
What is the InChIKey of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?
The InChIKey is XSLXCJHDEAVSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N5O3S/c1-19-7-4-5-9-25(19)36-13-15-37(16-14-36)27(28(30,31)32,22-8-6-12-33-18-22)34-26(38)20(2)21-10-11-24(23(29)17-21)35-41(3,39)40/h4-12,17-18,20,35H,13-16H2,1-3H3,(H,34,38).
What are the key properties of 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide?
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide has a molecular weight of 593.65 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[2,2,2-trifluoro-1-[4-(2-methylphenyl)piperazin-1-yl]-1-pyridin-3-ylethyl]propanamide is sourced from PubChem (CID 91087660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).