N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C24H23F5N6O3 — CID 155926768

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESO=C(NCC1CCC2NNNC2C1)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C24H23F5N6O3/c25-23(26,27)22-31-17-9-13(21(36)30-10-12-4-6-15-16(8-12)33-34-32-15)5-7-18(17)35(22)11-14-2-1-3-19-20(14)38-24(28,29)37-19/h1-3,5,7,9,12,15-16,32-34H,4,6,8,10-11H2,(H,30,36)
InChIKeyWEPHWZDHRMUNMM-UHFFFAOYSA-N
MW538.48 g/mol
LogP3.30
Rot. Bonds5

About N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 155926768) has the molecular formula C24H23F5N6O3 and a molecular weight of 538.48 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID155926768
Molecular FormulaC24H23F5N6O3
Molecular Weight538.48 g/mol
Exact Mass538.18
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESO=C(NCC1CCC2NNNC2C1)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C24H23F5N6O3/c25-23(26,27)22-31-17-9-13(21(36)30-10-12-4-6-15-16(8-12)33-34-32-15)5-7-18(17)35(22)11-14-2-1-3-19-20(14)38-24(28,29)37-19/h1-3,5,7,9,12,15-16,32-34H,4,6,8,10-11H2,(H,30,36)
InChIKeyWEPHWZDHRMUNMM-UHFFFAOYSA-N
XLogP3.30
TPSA101.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.48
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 155926768) is N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is O=C(NCC1CCC2NNNC2C1)c1ccc2c(c1)nc(C(F)(F)F)n2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is WEPHWZDHRMUNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N6O3/c25-23(26,27)22-31-17-9-13(21(36)30-10-12-4-6-15-16(8-12)33-34-32-15)5-7-18(17)35(22)11-14-2-1-3-19-20(14)38-24(28,29)37-19/h1-3,5,7,9,12,15-16,32-34H,4,6,8,10-11H2,(H,30,36).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 538.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-ylmethyl)-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 155926768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).