methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

C29H26F9NO2 — CID 76587707

IUPACmethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F9NO2/c1-16(2)8-25(26(40)41-3)20-11-19(18-4-6-21(7-5-18)27(30,31)32)12-24(13-20)39-15-17-9-22(28(33,34)35)14-23(10-17)29(36,37)38/h4-7,9-14,16,25,39H,8,15H2,1-3H3
InChIKeyJOQBKWYHXATXCB-UHFFFAOYSA-N
MW591.51 g/mol
LogP9.32
Rot. Bonds8

About methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate

methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (PubChem CID 76587707) has the molecular formula C29H26F9NO2 and a molecular weight of 591.51 g/mol. Its IUPAC name is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
PubChem CID76587707
Molecular FormulaC29H26F9NO2
Molecular Weight591.51 g/mol
Exact Mass591.18
IUPAC Namemethyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)c1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C29H26F9NO2/c1-16(2)8-25(26(40)41-3)20-11-19(18-4-6-21(7-5-18)27(30,31)32)12-24(13-20)39-15-17-9-22(28(33,34)35)14-23(10-17)29(36,37)38/h4-7,9-14,16,25,39H,8,15H2,1-3H3
InChIKeyJOQBKWYHXATXCB-UHFFFAOYSA-N
XLogP9.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The IUPAC name of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate (CID 76587707) is methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The canonical SMILES for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is COC(=O)C(CC(C)C)c1cc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
The InChIKey is JOQBKWYHXATXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F9NO2/c1-16(2)8-25(26(40)41-3)20-11-19(18-4-6-21(7-5-18)27(30,31)32)12-24(13-20)39-15-17-9-22(28(33,34)35)14-23(10-17)29(36,37)38/h4-7,9-14,16,25,39H,8,15H2,1-3H3.
What are the key properties of methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate?
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate has a molecular weight of 591.51 g/mol, XLogP of 9.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoate is sourced from PubChem (CID 76587707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).