N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine

C34H27F13N2O — CID 172846693

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1ccccc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F7NO.C10H9F6N/c1-14-9-18(25)7-8-19(14)20-5-3-4-6-21(20)22(33)32(2)13-15-10-16(23(26,27)28)12-17(11-15)24(29,30)31;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-12H,13H2,1-2H3;2-4,17H,5H2,1H3
InChIKeyXNDOIJPTXXRTAW-UHFFFAOYSA-N
MW726.58 g/mol
LogP10.55
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine (PubChem CID 172846693) has the molecular formula C34H27F13N2O and a molecular weight of 726.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
PubChem CID172846693
Molecular FormulaC34H27F13N2O
Molecular Weight726.58 g/mol
Exact Mass726.19
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1ccccc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H18F7NO.C10H9F6N/c1-14-9-18(25)7-8-19(14)20-5-3-4-6-21(20)22(33)32(2)13-15-10-16(23(26,27)28)12-17(11-15)24(29,30)31;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-12H,13H2,1-2H3;2-4,17H,5H2,1H3
InChIKeyXNDOIJPTXXRTAW-UHFFFAOYSA-N
XLogP10.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.58
LogP ≤ 510.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine (CID 172846693) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine is CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1-c1ccccc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine?
The InChIKey is XNDOIJPTXXRTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F7NO.C10H9F6N/c1-14-9-18(25)7-8-19(14)20-5-3-4-6-21(20)22(33)32(2)13-15-10-16(23(26,27)28)12-17(11-15)24(29,30)31;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h3-12H,13H2,1-2H3;2-4,17H,5H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine has a molecular weight of 726.58 g/mol, XLogP of 10.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylbenzamide;1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 172846693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).