N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid

C49H54F6N2O14 — CID 173146406

IUPACN-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1.COc1ccc(C(CCN(C)Cc2ccccc2)Oc2ccc(C(F)(F)F)cc2)cc1OC.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C26H28F3NO3.C19H22F3NO3.2C2H2O4/c1-30(18-19-7-5-4-6-8-19)16-15-23(20-9-14-24(31-2)25(17-20)32-3)33-22-12-10-21(11-13-22)26(27,28)29;1-23-11-10-16(13-4-9-17(24-2)18(12-13)25-3)26-15-7-5-14(6-8-15)19(20,21)22;2*3-1(4)2(5)6/h4-14,17,23H,15-16,18H2,1-3H3;4-9,12,16,23H,10-11H2,1-3H3;2*(H,3,4)(H,5,6)
InChIKeyPQAUEKHQKNAAFL-UHFFFAOYSA-N
MW1008.96 g/mol
LogP9.13
Rot. Bonds18

About N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid

N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid (PubChem CID 173146406) has the molecular formula C49H54F6N2O14 and a molecular weight of 1008.96 g/mol. Its IUPAC name is N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
PubChem CID173146406
Molecular FormulaC49H54F6N2O14
Molecular Weight1008.96 g/mol
Exact Mass1008.35
IUPAC NameN-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
SMILESCNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1.COc1ccc(C(CCN(C)Cc2ccccc2)Oc2ccc(C(F)(F)F)cc2)cc1OC.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/C26H28F3NO3.C19H22F3NO3.2C2H2O4/c1-30(18-19-7-5-4-6-8-19)16-15-23(20-9-14-24(31-2)25(17-20)32-3)33-22-12-10-21(11-13-22)26(27,28)29;1-23-11-10-16(13-4-9-17(24-2)18(12-13)25-3)26-15-7-5-14(6-8-15)19(20,21)22;2*3-1(4)2(5)6/h4-14,17,23H,15-16,18H2,1-3H3;4-9,12,16,23H,10-11H2,1-3H3;2*(H,3,4)(H,5,6)
InChIKeyPQAUEKHQKNAAFL-UHFFFAOYSA-N
XLogP9.13
TPSA219.85 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.96
LogP ≤ 59.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
The IUPAC name of N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid (CID 173146406) is N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid.
What is the SMILES notation for N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
The canonical SMILES for N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid is CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccc(OC)c(OC)c1.COc1ccc(C(CCN(C)Cc2ccccc2)Oc2ccc(C(F)(F)F)cc2)cc1OC.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
The InChIKey is PQAUEKHQKNAAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3.C19H22F3NO3.2C2H2O4/c1-30(18-19-7-5-4-6-8-19)16-15-23(20-9-14-24(31-2)25(17-20)32-3)33-22-12-10-21(11-13-22)26(27,28)29;1-23-11-10-16(13-4-9-17(24-2)18(12-13)25-3)26-15-7-5-14(6-8-15)19(20,21)22;2*3-1(4)2(5)6/h4-14,17,23H,15-16,18H2,1-3H3;4-9,12,16,23H,10-11H2,1-3H3;2*(H,3,4)(H,5,6).
What are the key properties of N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid?
N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid has a molecular weight of 1008.96 g/mol, XLogP of 9.13, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid is sourced from PubChem (CID 173146406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).