3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

C24H23F3N6O — CID 89462555

IUPAC3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C24H23F3N6O/c25-19-6-7-20(26)21(27)17(19)14-32-12-9-24(8-11-28,10-13-32)33-15-18(22(29)34)23(31-33)30-16-4-2-1-3-5-16/h1-7,15H,8-10,12-14H2,(H2,29,34)(H,30,31)
InChIKeyKZLRUXAFZBEAHO-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.05
Rot. Bonds7

About 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide

3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 89462555) has the molecular formula C24H23F3N6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
PubChem CID89462555
Molecular FormulaC24H23F3N6O
Molecular Weight468.48 g/mol
Exact Mass468.19
IUPAC Name3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(F)ccc(F)c2F)CC1
InChIInChI=1S/C24H23F3N6O/c25-19-6-7-20(26)21(27)17(19)14-32-12-9-24(8-11-28,10-13-32)33-15-18(22(29)34)23(31-33)30-16-4-2-1-3-5-16/h1-7,15H,8-10,12-14H2,(H2,29,34)(H,30,31)
InChIKeyKZLRUXAFZBEAHO-UHFFFAOYSA-N
XLogP4.05
TPSA99.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 89462555) is 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(Cc2c(F)ccc(F)c2F)CC1.
What is the InChIKey of 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
The InChIKey is KZLRUXAFZBEAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O/c25-19-6-7-20(26)21(27)17(19)14-32-12-9-24(8-11-28,10-13-32)33-15-18(22(29)34)23(31-33)30-16-4-2-1-3-5-16/h1-7,15H,8-10,12-14H2,(H2,29,34)(H,30,31).
What are the key properties of 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide?
3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 468.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-1-[4-(cyanomethyl)-1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 89462555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).