N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine

C36H42F2N2O2 — CID 155464164

IUPACN-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC(C)C)c(OC)c4)c3C)c2C)cc(F)c1CNC(C)C
InChIInChI=1S/C36H42F2N2O2/c1-21(2)39-19-31-33(37)15-25(17-35(31)41-7)27-11-9-13-29(23(27)5)30-14-10-12-28(24(30)6)26-16-34(38)32(20-40-22(3)4)36(18-26)42-8/h9-18,21-22,39-40H,19-20H2,1-8H3
InChIKeySPRWEJJOIAVCNZ-UHFFFAOYSA-N
MW572.74 g/mol
LogP8.60
Rot. Bonds11

About N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine

N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine (PubChem CID 155464164) has the molecular formula C36H42F2N2O2 and a molecular weight of 572.74 g/mol. Its IUPAC name is N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine
PubChem CID155464164
Molecular FormulaC36H42F2N2O2
Molecular Weight572.74 g/mol
Exact Mass572.32
IUPAC NameN-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine
SMILESCOc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC(C)C)c(OC)c4)c3C)c2C)cc(F)c1CNC(C)C
InChIInChI=1S/C36H42F2N2O2/c1-21(2)39-19-31-33(37)15-25(17-35(31)41-7)27-11-9-13-29(23(27)5)30-14-10-12-28(24(30)6)26-16-34(38)32(20-40-22(3)4)36(18-26)42-8/h9-18,21-22,39-40H,19-20H2,1-8H3
InChIKeySPRWEJJOIAVCNZ-UHFFFAOYSA-N
XLogP8.60
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine (CID 155464164) is N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine is COc1cc(-c2cccc(-c3cccc(-c4cc(F)c(CNC(C)C)c(OC)c4)c3C)c2C)cc(F)c1CNC(C)C.
What is the InChIKey of N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine?
The InChIKey is SPRWEJJOIAVCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F2N2O2/c1-21(2)39-19-31-33(37)15-25(17-35(31)41-7)27-11-9-13-29(23(27)5)30-14-10-12-28(24(30)6)26-16-34(38)32(20-40-22(3)4)36(18-26)42-8/h9-18,21-22,39-40H,19-20H2,1-8H3.
What are the key properties of N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine?
N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine has a molecular weight of 572.74 g/mol, XLogP of 8.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[3-[3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 155464164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).