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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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-1-(4-piperidin-4-ylpyrazol-1-yl)cyclobutane-1-carboxamide
CID 167459924
tert-butyl 3-[2-[1-[1-[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutyl]pyrazol-4-yl]ethynyl]azetidine-1-carboxylate
CID 162434454
N-[4-cyano-3-(trifluoromethyl)phenyl]-1-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrol-3-yl]methyl]piperidin-4-yl]pyrazol-1-yl]cyclobutane-1-carboxamide
CID 172772687
N-[3-cyclopropyl-4-(trifluoromethyl)phenyl]-1-(4-iodopyrazol-1-yl)cyclobutane-1-carboxamide
CID 167460130
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
N-[4-methyl-3-(trifluoromethyl)phenyl]-4-pyrazol-1-ylpiperidine-4-carboxamide;hydrochloride
CID 120920388
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-2,4-dihydropyrrole-3-carboxamide
CID 157177699
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-ethyl-5-methyl-1,4-dihydropyrazole-5-carboxamide
CID 16756515
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
CID 111475536
3-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]oxolane-3-carboxamide
CID 65485523
(2S)-3-[4-[(2-chloroacetyl)amino]pyrazol-1-yl]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 167284258
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763

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).