N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine

C29H32F3N3O4 — CID 19353916

IUPACN,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine
SMILESCOc1cc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C29H32F3N3O4/c1-34(2)13-8-14-39-21-11-12-23-24(17-21)35(18-19-9-6-7-10-22(19)29(30,31)32)28(33-23)20-15-25(36-3)27(38-5)26(16-20)37-4/h6-7,9-12,15-17H,8,13-14,18H2,1-5H3
InChIKeyRWHGIOKAYJHUNS-UHFFFAOYSA-N
MW543.59 g/mol
LogP6.13
Rot. Bonds11

About N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine

N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine (PubChem CID 19353916) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine
PubChem CID19353916
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC NameN,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine
SMILESCOc1cc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C29H32F3N3O4/c1-34(2)13-8-14-39-21-11-12-23-24(17-21)35(18-19-9-6-7-10-22(19)29(30,31)32)28(33-23)20-15-25(36-3)27(38-5)26(16-20)37-4/h6-7,9-12,15-17H,8,13-14,18H2,1-5H3
InChIKeyRWHGIOKAYJHUNS-UHFFFAOYSA-N
XLogP6.13
TPSA57.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine (CID 19353916) is N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine is COc1cc(-c2nc3ccc(OCCCN(C)C)cc3n2Cc2ccccc2C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine?
The InChIKey is RWHGIOKAYJHUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-34(2)13-8-14-39-21-11-12-23-24(17-21)35(18-19-9-6-7-10-22(19)29(30,31)32)28(33-23)20-15-25(36-3)27(38-5)26(16-20)37-4/h6-7,9-12,15-17H,8,13-14,18H2,1-5H3.
What are the key properties of N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine?
N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine has a molecular weight of 543.59 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-[[2-(trifluoromethyl)phenyl]methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazol-5-yl]oxypropan-1-amine is sourced from PubChem (CID 19353916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).