3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine

C29H34F3NO2 — CID 144777824

IUPAC3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine
SMILESCOc1ccc(-c2ccc(C(CCN(C)Cc3ccc(OC(F)(F)F)cc3)C(C)C)c(C)c2)cc1
InChIInChI=1S/C29H34F3NO2/c1-20(2)27(16-17-33(4)19-22-6-11-26(12-7-22)35-29(30,31)32)28-15-10-24(18-21(28)3)23-8-13-25(34-5)14-9-23/h6-15,18,20,27H,16-17,19H2,1-5H3
InChIKeyWSBDNBIWCYYDGR-UHFFFAOYSA-N
MW485.59 g/mol
LogP7.83
Rot. Bonds10

About 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine

3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine (PubChem CID 144777824) has the molecular formula C29H34F3NO2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine
PubChem CID144777824
Molecular FormulaC29H34F3NO2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine
SMILESCOc1ccc(-c2ccc(C(CCN(C)Cc3ccc(OC(F)(F)F)cc3)C(C)C)c(C)c2)cc1
InChIInChI=1S/C29H34F3NO2/c1-20(2)27(16-17-33(4)19-22-6-11-26(12-7-22)35-29(30,31)32)28-15-10-24(18-21(28)3)23-8-13-25(34-5)14-9-23/h6-15,18,20,27H,16-17,19H2,1-5H3
InChIKeyWSBDNBIWCYYDGR-UHFFFAOYSA-N
XLogP7.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.59
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine?
The IUPAC name of 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine (CID 144777824) is 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine?
The canonical SMILES for 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine is COc1ccc(-c2ccc(C(CCN(C)Cc3ccc(OC(F)(F)F)cc3)C(C)C)c(C)c2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine?
The InChIKey is WSBDNBIWCYYDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO2/c1-20(2)27(16-17-33(4)19-22-6-11-26(12-7-22)35-29(30,31)32)28-15-10-24(18-21(28)3)23-8-13-25(34-5)14-9-23/h6-15,18,20,27H,16-17,19H2,1-5H3.
What are the key properties of 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine?
3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine has a molecular weight of 485.59 g/mol, XLogP of 7.83, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)-2-methylphenyl]-N,4-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentan-1-amine is sourced from PubChem (CID 144777824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).