N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide

C21H22F3N5O — CID 162434473

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(NC(=O)C2(n3cc(C4CCNCC4)cn3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)18-10-17(3-2-15(18)11-25)28-19(30)20(6-1-7-20)29-13-16(12-27-29)14-4-8-26-9-5-14/h2-3,10,12-14,26H,1,4-9H2,(H,28,30)
InChIKeyJFNQBQOXQOVCKV-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.76
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide (PubChem CID 162434473) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
PubChem CID162434473
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
SMILESN#Cc1ccc(NC(=O)C2(n3cc(C4CCNCC4)cn3)CCC2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O/c22-21(23,24)18-10-17(3-2-15(18)11-25)28-19(30)20(6-1-7-20)29-13-16(12-27-29)14-4-8-26-9-5-14/h2-3,10,12-14,26H,1,4-9H2,(H,28,30)
InChIKeyJFNQBQOXQOVCKV-UHFFFAOYSA-N
XLogP3.76
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide (CID 162434473) is N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide is N#Cc1ccc(NC(=O)C2(n3cc(C4CCNCC4)cn3)CCC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide?
The InChIKey is JFNQBQOXQOVCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c22-21(23,24)18-10-17(3-2-15(18)11-25)28-19(30)20(6-1-7-20)29-13-16(12-27-29)14-4-8-26-9-5-14/h2-3,10,12-14,26H,1,4-9H2,(H,28,30).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide has a molecular weight of 417.44 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 162434473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).