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

C25H31F4N3O3S — CID 58873371

IUPACN-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H31F4N3O3S/c1-4-17-9-11-32(12-10-17)23-14-20(25(27,28)29)7-5-19(23)15-30-24(33)16(2)18-6-8-22(21(26)13-18)31-36(3,34)35/h5-8,13-14,16-17,31H,4,9-12,15H2,1-3H3,(H,30,33)
InChIKeyGEWYOIVGTTUNKA-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.26
Rot. Bonds8

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

N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (PubChem CID 58873371) has the molecular formula C25H31F4N3O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.

Molecular Properties

Compound NameN-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
PubChem CID58873371
Molecular FormulaC25H31F4N3O3S
Molecular Weight529.60 g/mol
Exact Mass529.20
IUPAC NameN-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
SMILESCCC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIInChI=1S/C25H31F4N3O3S/c1-4-17-9-11-32(12-10-17)23-14-20(25(27,28)29)7-5-19(23)15-30-24(33)16(2)18-6-8-22(21(26)13-18)31-36(3,34)35/h5-8,13-14,16-17,31H,4,9-12,15H2,1-3H3,(H,30,33)
InChIKeyGEWYOIVGTTUNKA-UHFFFAOYSA-N
XLogP5.26
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The IUPAC name of N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide (CID 58873371) is N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide.
What is the SMILES notation for N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The canonical SMILES for N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is CCC1CCN(c2cc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1.
What is the InChIKey of N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
The InChIKey is GEWYOIVGTTUNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F4N3O3S/c1-4-17-9-11-32(12-10-17)23-14-20(25(27,28)29)7-5-19(23)15-30-24(33)16(2)18-6-8-22(21(26)13-18)31-36(3,34)35/h5-8,13-14,16-17,31H,4,9-12,15H2,1-3H3,(H,30,33).
What are the key properties of N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide?
N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide has a molecular weight of 529.60 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-ethylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide is sourced from PubChem (CID 58873371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).