6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide

C20H21F3N4O2 — CID 45169036

IUPAC6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)C1CC12CCN(C(=O)c1cn[nH]c1)CC2
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-2-1-3-13(15)10-24-17(28)16-9-19(16)5-7-27(8-6-19)18(29)14-11-25-26-12-14/h1-4,11-12,16H,5-10H2,(H,24,28)(H,25,26)
InChIKeyWZQMSHKTEKOHIC-UHFFFAOYSA-N
MW406.41 g/mol
LogP2.99
Rot. Bonds4

About 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide

6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 45169036) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID45169036
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)C1CC12CCN(C(=O)c1cn[nH]c1)CC2
InChIInChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-2-1-3-13(15)10-24-17(28)16-9-19(16)5-7-27(8-6-19)18(29)14-11-25-26-12-14/h1-4,11-12,16H,5-10H2,(H,24,28)(H,25,26)
InChIKeyWZQMSHKTEKOHIC-UHFFFAOYSA-N
XLogP2.99
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenyl-3,4-dihydropyrazol-2-yl)-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methanone
CID 122703692
N-methyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]piperazin-2-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 16191596
1-[2-(3-fluorophenyl)ethyl]-6-keto-N-[2-(1H-pyrazol-4-yl)ethyl]nipecotamide
CID 24794338
N-[(1S)-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 118940326
[9-[(3,4-difluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(1H-pyrazol-4-yl)methanone
CID 45176805
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(1H-pyrazol-4-yl)prop-2-enamide
CID 52915265
3-(4-fluorophenyl)-N-[(1-methyl-2-oxo-1,2,3,4,5,6-hexahydro-4aH-cyclopenta[b]pyridin-4-yl)methyl]-1H-pyrazole-4-carboxamide
CID 91909528
3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine
CID 45235080
N-({1-Methyl-2-oxo-1H,2H,3H,4H,4AH,5H,6H-cyclopenta[B]pyridin-4A-YL}methyl)-3-phenyl-1H-pyrazole-4-carboxamide
CID 91909535
[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 6733270
7-(2-fluorobenzyl)-2-[3-(1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45172692
[1-(1H-pyrazol-4-ylcarbonyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone
CID 45179983

Frequently Asked Questions

What is the IUPAC name of 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 45169036) is 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)C1CC12CCN(C(=O)c1cn[nH]c1)CC2.
What is the InChIKey of 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is WZQMSHKTEKOHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2/c21-20(22,23)15-4-2-1-3-13(15)10-24-17(28)16-9-19(16)5-7-27(8-6-19)18(29)14-11-25-26-12-14/h1-4,11-12,16H,5-10H2,(H,24,28)(H,25,26).
What are the key properties of 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 406.41 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 45169036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).