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

C27H30F3N5O3 — CID 44586134

IUPACN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H30F3N5O3/c1-38-24-10-3-2-9-23(24)35-14-12-34(13-15-35)18-21(36)17-32-26(37)22-8-5-11-31-25(22)33-20-7-4-6-19(16-20)27(28,29)30/h2-11,16,21,36H,12-15,17-18H2,1H3,(H,31,33)(H,32,37)
InChIKeyHDOWJYBFOJMBGR-UHFFFAOYSA-N
MW529.56 g/mol
LogP3.77
Rot. Bonds9

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

N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (PubChem CID 44586134) has the molecular formula C27H30F3N5O3 and a molecular weight of 529.56 g/mol. Its IUPAC name is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
PubChem CID44586134
Molecular FormulaC27H30F3N5O3
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC NameN-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
SMILESCOc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C27H30F3N5O3/c1-38-24-10-3-2-9-23(24)35-14-12-34(13-15-35)18-21(36)17-32-26(37)22-8-5-11-31-25(22)33-20-7-4-6-19(16-20)27(28,29)30/h2-11,16,21,36H,12-15,17-18H2,1H3,(H,31,33)(H,32,37)
InChIKeyHDOWJYBFOJMBGR-UHFFFAOYSA-N
XLogP3.77
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The IUPAC name of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide (CID 44586134) is N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
The canonical SMILES for N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide is COc1ccccc1N1CCN(CC(O)CNC(=O)c2cccnc2Nc2cccc(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)anilino]pyridine-3-carboxamide?
The InChIKey is HDOWJYBFOJMBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O3/c1-38-24-10-3-2-9-23(24)35-14-12-34(13-15-35)18-21(36)17-32-26(37)22-8-5-11-31-25(22)33-20-7-4-6-19(16-20)27(28,29)30/h2-11,16,21,36H,12-15,17-18H2,1H3,(H,31,33)(H,32,37).
What are the key properties of N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide?
N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 3.77, 9 rotatable bonds, 3 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)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 44586134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).