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

C20H21F3N4O2 — CID 42246638

IUPAC(2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(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)/t16-/m1/s1
InChIKeyWZQMSHKTEKOHIC-MRXNPFEDSA-N
MW406.41 g/mol
LogP2.99
Rot. Bonds4

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

(2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42246638) has the molecular formula C20H21F3N4O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42246638
Molecular FormulaC20H21F3N4O2
Molecular Weight406.41 g/mol
Exact Mass406.16
IUPAC Name(2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(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)/t16-/m1/s1
InChIKeyWZQMSHKTEKOHIC-MRXNPFEDSA-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

N-(3,3-diphenylpropyl)-6-(1H-pyrazole-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45176540
(2R)-N-[(6-methyl-2-pyridinyl)methyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42438455
5-(4-fluorobenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155844314
(2R)-N-benzyl-6-[4-(piperidin-1-ylmethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42210163
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1H-pyrazol-4-yl)methanone
CID 110853513
1H-pyrazol-4-yl-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 60786982
(2R)-6-[(5-phenyl-1H-pyrazol-4-yl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 42170363
5-(4-methylbenzoyl)-N-(pyridin-3-ylmethyl)-5-azaspiro[2.4]heptane-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155842401
3-amino-N-[[2-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 66010679
N-benzyl-6-(cyclohex-3-ene-1-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126465913
N-(1H-pyrazol-4-ylmethyl)-1-[2-(trifluoromethyl)phenyl]methanamine
CID 54897524
[4-(ethylamino)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 60818050

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 42246638) is (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)[C@H]1CC12CCN(C(=O)c1cn[nH]c1)CC2.
What is the InChIKey of (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is WZQMSHKTEKOHIC-MRXNPFEDSA-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)/t16-/m1/s1.
What are the key properties of (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-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 (2S)-6-(1H-pyrazole-4-carbonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42246638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).