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

C21H29F3N6O — CID 69299506

IUPAC1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCN1CCC(n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2NC)CC1
InChIInChI=1S/C21H29F3N6O/c1-25-9-12-29-10-7-16(8-11-29)30-18(13-19(28-30)21(22,23)24)20(31)27-14-15-5-3-4-6-17(15)26-2/h3-6,13,16,25-26H,7-12,14H2,1-2H3,(H,27,31)
InChIKeyKAZNBHKHHUSDPQ-UHFFFAOYSA-N
MW438.50 g/mol
LogP2.73
Rot. Bonds8

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

1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 69299506) has the molecular formula C21H29F3N6O and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID69299506
Molecular FormulaC21H29F3N6O
Molecular Weight438.50 g/mol
Exact Mass438.24
IUPAC Name1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCNCCN1CCC(n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2NC)CC1
InChIInChI=1S/C21H29F3N6O/c1-25-9-12-29-10-7-16(8-11-29)30-18(13-19(28-30)21(22,23)24)20(31)27-14-15-5-3-4-6-17(15)26-2/h3-6,13,16,25-26H,7-12,14H2,1-2H3,(H,27,31)
InChIKeyKAZNBHKHHUSDPQ-UHFFFAOYSA-N
XLogP2.73
TPSA74.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 69299506) is 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CNCCN1CCC(n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2NC)CC1.
What is the InChIKey of 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is KAZNBHKHHUSDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O/c1-25-9-12-29-10-7-16(8-11-29)30-18(13-19(28-30)21(22,23)24)20(31)27-14-15-5-3-4-6-17(15)26-2/h3-6,13,16,25-26H,7-12,14H2,1-2H3,(H,27,31).
What are the key properties of 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 438.50 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(methylamino)ethyl]piperidin-4-yl]-N-[[2-(methylamino)phenyl]methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 69299506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).