9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

C23H26F3N5O4 — CID 71679671

IUPAC9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cn[nH]c3C3CC3)CC2)C1
InChIInChI=1S/C23H26F3N5O4/c24-23(25,26)35-17-5-3-16(4-6-17)28-21(33)31-11-12-34-22(14-31)7-9-30(10-8-22)20(32)18-13-27-29-19(18)15-1-2-15/h3-6,13,15H,1-2,7-12,14H2,(H,27,29)(H,28,33)
InChIKeyBRWHZLLOCHLOME-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.72
Rot. Bonds4

About 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide

9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (PubChem CID 71679671) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound Name9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
PubChem CID71679671
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC Name9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cn[nH]c3C3CC3)CC2)C1
InChIInChI=1S/C23H26F3N5O4/c24-23(25,26)35-17-5-3-16(4-6-17)28-21(33)31-11-12-34-22(14-31)7-9-30(10-8-22)20(32)18-13-27-29-19(18)15-1-2-15/h3-6,13,15H,1-2,7-12,14H2,(H,27,29)(H,28,33)
InChIKeyBRWHZLLOCHLOME-UHFFFAOYSA-N
XLogP3.72
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclopentanecarbonyl)-N-[4-(trifluoromethoxy)phenyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxamide
CID 172884683
(5-cyclohexyl-1H-pyrazol-4-yl)-[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 97144176
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
8-(2,6-difluorobenzoyl)-N-[4-(trifluoromethoxy)phenyl]-2,8-diazaspiro[5.5]undecane-2-carboxamide
CID 71679837
4-N-(3-methoxyphenyl)-8-N-[4-(trifluoromethoxy)phenyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecane-4,8-dicarboxamide
CID 172884750
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
1-[9-(1H-indazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethanone
CID 171674639
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
3-(4-methylphenyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90818592
(2S,6S)-2,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]morpholine-4-carboxamide
CID 51427241

Frequently Asked Questions

What is the IUPAC name of 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide (CID 71679671) is 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCOC2(CCN(C(=O)c3cn[nH]c3C3CC3)CC2)C1.
What is the InChIKey of 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
The InChIKey is BRWHZLLOCHLOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c24-23(25,26)35-17-5-3-16(4-6-17)28-21(33)31-11-12-34-22(14-31)7-9-30(10-8-22)20(32)18-13-27-29-19(18)15-1-2-15/h3-6,13,15H,1-2,7-12,14H2,(H,27,29)(H,28,33).
What are the key properties of 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide?
9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide has a molecular weight of 493.49 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-cyclopropyl-1H-pyrazole-4-carbonyl)-N-[4-(trifluoromethoxy)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 71679671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).