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

C26H30F3N5O2 — CID 23648157

IUPACN-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN(C)C)CC2)cc1
InChIInChI=1S/C26H30F3N5O2/c1-32(2)17-18-6-4-5-7-22(18)33-14-12-19(13-15-33)30-25(35)23-16-24(26(27,28)29)31-34(23)20-8-10-21(36-3)11-9-20/h4-11,16,19H,12-15,17H2,1-3H3,(H,30,35)
InChIKeyHGTRHZWAYWVDSC-UHFFFAOYSA-N
MW501.55 g/mol
LogP4.36
Rot. Bonds7

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

N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23648157) has the molecular formula C26H30F3N5O2 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23648157
Molecular FormulaC26H30F3N5O2
Molecular Weight501.55 g/mol
Exact Mass501.24
IUPAC NameN-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN(C)C)CC2)cc1
InChIInChI=1S/C26H30F3N5O2/c1-32(2)17-18-6-4-5-7-22(18)33-14-12-19(13-15-33)30-25(35)23-16-24(26(27,28)29)31-34(23)20-8-10-21(36-3)11-9-20/h4-11,16,19H,12-15,17H2,1-3H3,(H,30,35)
InChIKeyHGTRHZWAYWVDSC-UHFFFAOYSA-N
XLogP4.36
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23648157) is N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[2-[(dimethylamino)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)C)CC2)cc1.
What is the InChIKey of N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is HGTRHZWAYWVDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O2/c1-32(2)17-18-6-4-5-7-22(18)33-14-12-19(13-15-33)30-25(35)23-16-24(26(27,28)29)31-34(23)20-8-10-21(36-3)11-9-20/h4-11,16,19H,12-15,17H2,1-3H3,(H,30,35).
What are the key properties of N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 501.55 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(dimethylamino)methyl]phenyl]piperidin-4-yl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23648157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).