N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C27H32F3N5O3 — CID 10311699

IUPACN-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN(C)CCO)CC2)cc1
InChIInChI=1S/C27H32F3N5O3/c1-33(15-16-36)18-19-5-3-4-6-23(19)34-13-11-20(12-14-34)31-26(37)24-17-25(27(28,29)30)32-35(24)21-7-9-22(38-2)10-8-21/h3-10,17,20,36H,11-16,18H2,1-2H3,(H,31,37)
InChIKeySHWVDLQJAHLJEI-UHFFFAOYSA-N
MW531.58 g/mol
LogP3.72
Rot. Bonds9

About N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 10311699) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID10311699
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC NameN-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN(C)CCO)CC2)cc1
InChIInChI=1S/C27H32F3N5O3/c1-33(15-16-36)18-19-5-3-4-6-23(19)34-13-11-20(12-14-34)31-26(37)24-17-25(27(28,29)30)32-35(24)21-7-9-22(38-2)10-8-21/h3-10,17,20,36H,11-16,18H2,1-2H3,(H,31,37)
InChIKeySHWVDLQJAHLJEI-UHFFFAOYSA-N
XLogP3.72
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 10311699) is N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN(C)CCO)CC2)cc1.
What is the InChIKey of N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is SHWVDLQJAHLJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-33(15-16-36)18-19-5-3-4-6-23(19)34-13-11-20(12-14-34)31-26(37)24-17-25(27(28,29)30)32-35(24)21-7-9-22(38-2)10-8-21/h3-10,17,20,36H,11-16,18H2,1-2H3,(H,31,37).
What are the key properties of N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 531.58 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 10311699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).