[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

C23H29F4N5O4 — CID 131953944

IUPAC[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
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1CCC2(CC1)CN(C(=O)[C@@H]1CCC3NNNC3C1)C2
InChIInChI=1S/C23H29F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14,18-19,28-30H,2,4-9,11-13H2/t14-,18?,19?/m1/s1
InChIKeyJXDFVMLLHQQOML-FTXHTYHOSA-N
MW515.51 g/mol
LogP2.43
Rot. Bonds4

About [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

[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 (PubChem CID 131953944) has the molecular formula C23H29F4N5O4 and a molecular weight of 515.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID131953944
Molecular FormulaC23H29F4N5O4
Molecular Weight515.51 g/mol
Exact Mass515.22
IUPAC Name[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
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1F)N1CCC2(CC1)CN(C(=O)[C@@H]1CCC3NNNC3C1)C2
InChIInChI=1S/C23H29F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14,18-19,28-30H,2,4-9,11-13H2/t14-,18?,19?/m1/s1
InChIKeyJXDFVMLLHQQOML-FTXHTYHOSA-N
XLogP2.43
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

(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
(4,6-dichloro-2-pyridinyl)methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 131953925
[2-fluoro-4-(trifluoromethoxy)phenyl]methyl 2-(6-sulfamoylpyridine-3-carbonyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 162609034
[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
[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
1-[(3aR,8aS)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-6-yl]-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 155802961
(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802989
[3-(2,2,2-trifluoro-1-methoxyethyl)phenyl]methyl (3aS,6aR)-2-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 155802888
(4aR,8aS)-6-[3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146380743
(4-chloro-2-fluorophenyl)methyl piperazine-1-carboxylate
CID 66720606
N-cyclopropylacetamide;N-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxamide
CID 170731606
(3-hydroxy-3-methylcyclobutyl)-[(6S)-6-[4-(trifluoromethoxy)phenyl]-2-azaspiro[3.4]octan-2-yl]methanone
CID 164710347

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(OCc1ccc(OC(F)(F)F)cc1F)N1CCC2(CC1)CN(C(=O)[C@@H]1CCC3NNNC3C1)C2.
What is the InChIKey of [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?
The InChIKey is JXDFVMLLHQQOML-FTXHTYHOSA-N. The full InChI is InChI=1S/C23H29F4N5O4/c24-17-10-16(36-23(25,26)27)3-1-15(17)11-35-21(34)31-7-5-22(6-8-31)12-32(13-22)20(33)14-2-4-18-19(9-14)29-30-28-18/h1,3,10,14,18-19,28-30H,2,4-9,11-13H2/t14-,18?,19?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 515.51 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 131953944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).