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

C28H32F3N5O2 — CID 23648158

IUPAC1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN3CCCC3)CC2)cc1
InChIInChI=1S/C28H32F3N5O2/c1-38-23-10-8-22(9-11-23)36-25(18-26(33-36)28(29,30)31)27(37)32-21-12-16-35(17-13-21)24-7-3-2-6-20(24)19-34-14-4-5-15-34/h2-3,6-11,18,21H,4-5,12-17,19H2,1H3,(H,32,37)
InChIKeyDIWCSTDCMYQMNO-UHFFFAOYSA-N
MW527.59 g/mol
LogP4.89
Rot. Bonds7

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

1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23648158) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23648158
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Name1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN3CCCC3)CC2)cc1
InChIInChI=1S/C28H32F3N5O2/c1-38-23-10-8-22(9-11-23)36-25(18-26(33-36)28(29,30)31)27(37)32-21-12-16-35(17-13-21)24-7-3-2-6-20(24)19-34-14-4-5-15-34/h2-3,6-11,18,21H,4-5,12-17,19H2,1H3,(H,32,37)
InChIKeyDIWCSTDCMYQMNO-UHFFFAOYSA-N
XLogP4.89
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.59
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23648158) is 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCN(c3ccccc3CN3CCCC3)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is DIWCSTDCMYQMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-38-23-10-8-22(9-11-23)36-25(18-26(33-36)28(29,30)31)27(37)32-21-12-16-35(17-13-21)24-7-3-2-6-20(24)19-34-14-4-5-15-34/h2-3,6-11,18,21H,4-5,12-17,19H2,1H3,(H,32,37).
What are the key properties of 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 527.59 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23648158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).