N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

C26H31F3N6O3 — CID 171685062

IUPACN-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1cc(C(=O)N2CCC3(CCC(CNC(=O)c4cccc5[nH]c(C(F)(F)F)nc45)OC3)CC2)n[nH]1
InChIInChI=1S/C26H31F3N6O3/c1-15(2)19-12-20(34-33-19)23(37)35-10-8-25(9-11-35)7-6-16(38-14-25)13-30-22(36)17-4-3-5-18-21(17)32-24(31-18)26(27,28)29/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,30,36)(H,31,32)(H,33,34)
InChIKeyCADROBBOVVFTSQ-UHFFFAOYSA-N
MW532.57 g/mol
LogP4.26
Rot. Bonds5

About N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide

N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide (PubChem CID 171685062) has the molecular formula C26H31F3N6O3 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
PubChem CID171685062
Molecular FormulaC26H31F3N6O3
Molecular Weight532.57 g/mol
Exact Mass532.24
IUPAC NameN-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
SMILESCC(C)c1cc(C(=O)N2CCC3(CCC(CNC(=O)c4cccc5[nH]c(C(F)(F)F)nc45)OC3)CC2)n[nH]1
InChIInChI=1S/C26H31F3N6O3/c1-15(2)19-12-20(34-33-19)23(37)35-10-8-25(9-11-35)7-6-16(38-14-25)13-30-22(36)17-4-3-5-18-21(17)32-24(31-18)26(27,28)29/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,30,36)(H,31,32)(H,33,34)
InChIKeyCADROBBOVVFTSQ-UHFFFAOYSA-N
XLogP4.26
TPSA116.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide with MolForge

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Related Compounds

1-methyl-3-[[(3R)-9-(pyridine-2-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]urea
CID 97490740
N-[4-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperidin-4-yl]phenyl]-5-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 171681600
N-(oxolan-2-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 47244860
1-[[(3R)-9-benzoyl-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-3-methylurea
CID 97490738
(3-fluorophenyl)-[4-(5-propan-2-yl-1H-pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 60506705
methyl 4-[2-[4-[[(2-propan-2-yl-1H-benzimidazole-4-carbonyl)amino]methyl]piperidin-1-yl]ethyl]piperazine-1-carboxylate
CID 71712328
2-(1,1-difluoroethyl)-N-[[1-[2-hydroxy-3-(4-methylsulfonylpiperazin-1-yl)propyl]piperidin-4-yl]methyl]-1H-benzimidazole-4-carboxamide
CID 71714544
piperazin-1-yl-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 82509447
(5-propan-2-yl-1H-pyrazol-3-yl)-[(2R)-2-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]morpholin-4-yl]methanone
CID 92580782
N-[4-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]phenyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 171681554
N-[[1-[[1-(2-chlorobenzoyl)piperidin-4-yl]methyl]piperidin-4-yl]methyl]-2-propan-2-yl-1H-benzimidazole-4-carboxamide
CID 46932597
[4-[3-methyl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-6-yl]piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 92599666

Frequently Asked Questions

What is the IUPAC name of N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide (CID 171685062) is N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide is CC(C)c1cc(C(=O)N2CCC3(CCC(CNC(=O)c4cccc5[nH]c(C(F)(F)F)nc45)OC3)CC2)n[nH]1.
What is the InChIKey of N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
The InChIKey is CADROBBOVVFTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O3/c1-15(2)19-12-20(34-33-19)23(37)35-10-8-25(9-11-35)7-6-16(38-14-25)13-30-22(36)17-4-3-5-18-21(17)32-24(31-18)26(27,28)29/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,30,36)(H,31,32)(H,33,34).
What are the key properties of N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide?
N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide has a molecular weight of 532.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-(5-propan-2-yl-1H-pyrazole-3-carbonyl)-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 171685062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).