N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine

C44H47F3N2 — CID 21352475

IUPACN-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(C(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C44H47F3N2/c1-29-21-39(22-30(2)33(29)5)37-11-7-9-35(25-37)27-48-19-17-43(18-20-48)49(42-15-13-41(14-16-42)44(45,46)47)28-36-10-8-12-38(26-36)40-23-31(3)34(6)32(4)24-40/h7-16,21-26,43H,17-20,27-28H2,1-6H3
InChIKeyOFANFMSRIJZSSC-UHFFFAOYSA-N
MW660.87 g/mol
LogP11.56
Rot. Bonds8

About N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine

N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine (PubChem CID 21352475) has the molecular formula C44H47F3N2 and a molecular weight of 660.87 g/mol. Its IUPAC name is N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine
PubChem CID21352475
Molecular FormulaC44H47F3N2
Molecular Weight660.87 g/mol
Exact Mass660.37
IUPAC NameN-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine
SMILESCc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(C(F)(F)F)cc4)CC3)c2)cc(C)c1C
InChIInChI=1S/C44H47F3N2/c1-29-21-39(22-30(2)33(29)5)37-11-7-9-35(25-37)27-48-19-17-43(18-20-48)49(42-15-13-41(14-16-42)44(45,46)47)28-36-10-8-12-38(26-36)40-23-31(3)34(6)32(4)24-40/h7-16,21-26,43H,17-20,27-28H2,1-6H3
InChIKeyOFANFMSRIJZSSC-UHFFFAOYSA-N
XLogP11.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine (CID 21352475) is N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine is Cc1cc(-c2cccc(CN3CCC(N(Cc4cccc(-c5cc(C)c(C)c(C)c5)c4)c4ccc(C(F)(F)F)cc4)CC3)c2)cc(C)c1C.
What is the InChIKey of N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
The InChIKey is OFANFMSRIJZSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N2/c1-29-21-39(22-30(2)33(29)5)37-11-7-9-35(25-37)27-48-19-17-43(18-20-48)49(42-15-13-41(14-16-42)44(45,46)47)28-36-10-8-12-38(26-36)40-23-31(3)34(6)32(4)24-40/h7-16,21-26,43H,17-20,27-28H2,1-6H3.
What are the key properties of N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine?
N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine has a molecular weight of 660.87 g/mol, XLogP of 11.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(trifluoromethyl)phenyl]-N,1-bis[[3-(3,4,5-trimethylphenyl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 21352475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).