[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

C23H28F3N5O3 — CID 72714566

IUPAC[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCC3N=NNC3C1)C2
InChIInChI=1S/C23H28F3N5O3/c24-23(25,26)17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16,18-19H,3,6-14H2,(H,27,28)
InChIKeySSLQCKHZXSLZAW-UHFFFAOYSA-N
MW479.50 g/mol
LogP3.77
Rot. Bonds3

About [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate

[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (PubChem CID 72714566) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
PubChem CID72714566
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
SMILESO=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCC3N=NNC3C1)C2
InChIInChI=1S/C23H28F3N5O3/c24-23(25,26)17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16,18-19H,3,6-14H2,(H,27,28)
InChIKeySSLQCKHZXSLZAW-UHFFFAOYSA-N
XLogP3.77
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate with MolForge

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Related Compounds

[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-indazole-6-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 152820237
(3-chloro-4-fluorophenyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953926
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953944
[4-(trifluoromethyl)phenyl]methyl 6-nitrospiro[3H-imidazo[2,1-b][1,3]oxazole-2,4'-piperidine]-1'-carboxylate
CID 23081329
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
(2S)-1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11290073
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
9-[5-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90460059

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate (CID 72714566) is [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is O=C(OCc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)CN(C(=O)C1CCC3N=NNC3C1)C2.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
The InChIKey is SSLQCKHZXSLZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c24-23(25,26)17-4-1-15(2-5-17)12-34-21(33)30-9-7-22(8-10-30)13-31(14-22)20(32)16-3-6-18-19(11-16)28-29-27-18/h1-2,4-5,16,18-19H,3,6-14H2,(H,27,28).
What are the key properties of [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate?
[4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate has a molecular weight of 479.50 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl 2-(3a,4,5,6,7,7a-hexahydro-3H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 72714566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).