[4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate

C24H22F3N5O4 — CID 118111498

IUPAC[4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)36-15-4-1-13(2-5-15)12-35-23(34)32-10-18-16-8-31(9-17(16)19(18)11-32)22(33)14-3-6-20-21(7-14)29-30-28-20/h1-7,16-19H,8-12H2,(H,28,29,30)/t16-,17+,18+,19-
InChIKeyKQGJFNOAZQYCQN-SEXKYXSUSA-N
MW501.47 g/mol
LogP3.44
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate

[4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate (PubChem CID 118111498) has the molecular formula C24H22F3N5O4 and a molecular weight of 501.47 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate
PubChem CID118111498
Molecular FormulaC24H22F3N5O4
Molecular Weight501.47 g/mol
Exact Mass501.16
IUPAC Name[4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21
InChIInChI=1S/C24H22F3N5O4/c25-24(26,27)36-15-4-1-13(2-5-15)12-35-23(34)32-10-18-16-8-31(9-17(16)19(18)11-32)22(33)14-3-6-20-21(7-14)29-30-28-20/h1-7,16-19H,8-12H2,(H,28,29,30)/t16-,17+,18+,19-
InChIKeyKQGJFNOAZQYCQN-SEXKYXSUSA-N
XLogP3.44
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 122545308
CID 122545308
CID 118270391
CID 118270391
CID 73425922
CID 73425922
CID 72714468
CID 72714468
CID 73506275
CID 73506275
CID 118111511
CID 118111511
CID 118270009
CID 118270009
CID 118270070
CID 118270070
CID 118270172
CID 118270172
CID 118270222
CID 118270222
CID 118270302
CID 118270302
CID 118270460
CID 118270460

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate (CID 118111498) is [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate is O=C(OCc1ccc(OC(F)(F)F)cc1)N1C[C@@H]2[C@H](C1)[C@H]1CN(C(=O)c3ccc4n[nH]nc4c3)C[C@@H]21.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate?
The InChIKey is KQGJFNOAZQYCQN-SEXKYXSUSA-N. The full InChI is InChI=1S/C24H22F3N5O4/c25-24(26,27)36-15-4-1-13(2-5-15)12-35-23(34)32-10-18-16-8-31(9-17(16)19(18)11-32)22(33)14-3-6-20-21(7-14)29-30-28-20/h1-7,16-19H,8-12H2,(H,28,29,30)/t16-,17+,18+,19-.
What are the key properties of [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate?
[4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate has a molecular weight of 501.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]methyl (1R,2S,6R,7S)-9-(2H-benzotriazole-5-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decane-4-carboxylate is sourced from PubChem (CID 118111498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).