3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine

C34H35Cl2F3N2O3 — CID 25174808

IUPAC3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
SMILESCOCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1
InChIInChI=1S/C34H35Cl2F3N2O3/c1-22-16-30(35)33(31(36)17-22)44-15-14-43-26-11-9-23(10-12-26)18-25(20-40)28-21-41-32(19-29(28)34(37,38)39)27-8-4-3-6-24(27)7-5-13-42-2/h3-4,6,8-12,16-17,19,21,25H,5,7,13-15,18,20,40H2,1-2H3
InChIKeyYONSZOUZKWYNCN-UHFFFAOYSA-N
MW647.57 g/mol
LogP8.70
Rot. Bonds14

About 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine

3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine (PubChem CID 25174808) has the molecular formula C34H35Cl2F3N2O3 and a molecular weight of 647.57 g/mol. Its IUPAC name is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
PubChem CID25174808
Molecular FormulaC34H35Cl2F3N2O3
Molecular Weight647.57 g/mol
Exact Mass646.20
IUPAC Name3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine
SMILESCOCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1
InChIInChI=1S/C34H35Cl2F3N2O3/c1-22-16-30(35)33(31(36)17-22)44-15-14-43-26-11-9-23(10-12-26)18-25(20-40)28-21-41-32(19-29(28)34(37,38)39)27-8-4-3-6-24(27)7-5-13-42-2/h3-4,6,8-12,16-17,19,21,25H,5,7,13-15,18,20,40H2,1-2H3
InChIKeyYONSZOUZKWYNCN-UHFFFAOYSA-N
XLogP8.70
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.57
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
The IUPAC name of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine (CID 25174808) is 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
The canonical SMILES for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine is COCCCc1ccccc1-c1cc(C(F)(F)F)c(C(CN)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)cn1.
What is the InChIKey of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
The InChIKey is YONSZOUZKWYNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2F3N2O3/c1-22-16-30(35)33(31(36)17-22)44-15-14-43-26-11-9-23(10-12-26)18-25(20-40)28-21-41-32(19-29(28)34(37,38)39)27-8-4-3-6-24(27)7-5-13-42-2/h3-4,6,8-12,16-17,19,21,25H,5,7,13-15,18,20,40H2,1-2H3.
What are the key properties of 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine?
3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine has a molecular weight of 647.57 g/mol, XLogP of 8.70, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[6-[2-(3-methoxypropyl)phenyl]-4-(trifluoromethyl)-3-pyridinyl]propan-1-amine is sourced from PubChem (CID 25174808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).