4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine

C31H26F8N2O2 — CID 59192668

IUPAC4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine
SMILESCc1cc(C(C)(F)F)cc(NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C31H26F8N2O2/c1-20-14-24(28(2,32)33)17-27(41-20)40-19-29(18-21-8-4-3-5-9-21,22-10-6-12-25(15-22)42-30(34,35)36)23-11-7-13-26(16-23)43-31(37,38)39/h3-17H,18-19H2,1-2H3,(H,40,41)
InChIKeyLWUCWLAMWOVSEA-UHFFFAOYSA-N
MW610.54 g/mol
LogP8.94
Rot. Bonds10

About 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine

4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine (PubChem CID 59192668) has the molecular formula C31H26F8N2O2 and a molecular weight of 610.54 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine
PubChem CID59192668
Molecular FormulaC31H26F8N2O2
Molecular Weight610.54 g/mol
Exact Mass610.19
IUPAC Name4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine
SMILESCc1cc(C(C)(F)F)cc(NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C31H26F8N2O2/c1-20-14-24(28(2,32)33)17-27(41-20)40-19-29(18-21-8-4-3-5-9-21,22-10-6-12-25(15-22)42-30(34,35)36)23-11-7-13-26(16-23)43-31(37,38)39/h3-17H,18-19H2,1-2H3,(H,40,41)
InChIKeyLWUCWLAMWOVSEA-UHFFFAOYSA-N
XLogP8.94
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.54
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine?
The IUPAC name of 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine (CID 59192668) is 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine.
What is the SMILES notation for 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine?
The canonical SMILES for 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine is Cc1cc(C(C)(F)F)cc(NCC(Cc2ccccc2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine?
The InChIKey is LWUCWLAMWOVSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F8N2O2/c1-20-14-24(28(2,32)33)17-27(41-20)40-19-29(18-21-8-4-3-5-9-21,22-10-6-12-25(15-22)42-30(34,35)36)23-11-7-13-26(16-23)43-31(37,38)39/h3-17H,18-19H2,1-2H3,(H,40,41).
What are the key properties of 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine?
4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine has a molecular weight of 610.54 g/mol, XLogP of 8.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-6-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyridin-2-amine is sourced from PubChem (CID 59192668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).