N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide

C28H31F3N4O3S — CID 44586090

IUPACN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F3N4O3S/c1-2-38-25-11-4-3-10-24(25)35-15-13-34(14-16-35)19-21(36)18-33-26(37)23-9-6-12-32-27(23)39-22-8-5-7-20(17-22)28(29,30)31/h3-12,17,21,36H,2,13-16,18-19H2,1H3,(H,33,37)
InChIKeyJKYYBXLKPCYSNN-UHFFFAOYSA-N
MW560.64 g/mol
LogP4.56
Rot. Bonds10

About N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide

N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide (PubChem CID 44586090) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
PubChem CID44586090
Molecular FormulaC28H31F3N4O3S
Molecular Weight560.64 g/mol
Exact Mass560.21
IUPAC NameN-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
SMILESCCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H31F3N4O3S/c1-2-38-25-11-4-3-10-24(25)35-15-13-34(14-16-35)19-21(36)18-33-26(37)23-9-6-12-32-27(23)39-22-8-5-7-20(17-22)28(29,30)31/h3-12,17,21,36H,2,13-16,18-19H2,1H3,(H,33,37)
InChIKeyJKYYBXLKPCYSNN-UHFFFAOYSA-N
XLogP4.56
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 9850267
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenoxypyridine-3-carboxamide
CID 9870203
2-[[3-(Trifluoromethyl)phenyl]amino]-N-[3-[4-(2-isopropoxyphenyl)piperazine-1-yl]-2-hydroxypropyl]-3-pyridinecarboxamide
CID 9915752
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 9958323
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenoxy)pyridine-3-carboxamide
CID 20646995
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 44586088
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
CID 44586089
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-phenoxypyridine-3-carboxamide
CID 44586098
2-(3,4-dichlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586099
N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 44586100
2-(4-chlorophenyl)sulfanyl-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586103
2-(4-chlorophenyl)sulfanyl-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586104

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide (CID 44586090) is N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide is CCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
The InChIKey is JKYYBXLKPCYSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-2-38-25-11-4-3-10-24(25)35-15-13-34(14-16-35)19-21(36)18-33-26(37)23-9-6-12-32-27(23)39-22-8-5-7-20(17-22)28(29,30)31/h3-12,17,21,36H,2,13-16,18-19H2,1H3,(H,33,37).
What are the key properties of N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).