N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide

C27H29F3N4O3S — CID 44586089

IUPACN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H29F3N4O3S/c1-37-24-10-3-2-9-23(24)34-14-12-33(13-15-34)18-20(35)17-32-25(36)22-8-5-11-31-26(22)38-21-7-4-6-19(16-21)27(28,29)30/h2-11,16,20,35H,12-15,17-18H2,1H3,(H,32,36)
InChIKeyBBDVZBHGQHHUSX-UHFFFAOYSA-N
MW546.62 g/mol
LogP4.17
Rot. Bonds9

About N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide (PubChem CID 44586089) has the molecular formula C27H29F3N4O3S and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
PubChem CID44586089
Molecular FormulaC27H29F3N4O3S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H29F3N4O3S/c1-37-24-10-3-2-9-23(24)34-14-12-33(13-15-34)18-20(35)17-32-25(36)22-8-5-11-31-26(22)38-21-7-4-6-19(16-21)27(28,29)30/h2-11,16,20,35H,12-15,17-18H2,1H3,(H,32,36)
InChIKeyBBDVZBHGQHHUSX-UHFFFAOYSA-N
XLogP4.17
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.17
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
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-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide
CID 44586090
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
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586109
N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 44586110

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide (CID 44586089) is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Sc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
The InChIKey is BBDVZBHGQHHUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3S/c1-37-24-10-3-2-9-23(24)34-14-12-33(13-15-34)18-20(35)17-32-25(36)22-8-5-11-31-26(22)38-21-7-4-6-19(16-21)27(28,29)30/h2-11,16,20,35H,12-15,17-18H2,1H3,(H,32,36).
What are the key properties of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carboxamide is sourced from PubChem (CID 44586089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).