N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide

C24H28F4N2O — CID 67567467

IUPACN-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NCC2CCC(NCc3c(C)cccc3F)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F4N2O/c1-15-10-18(12-19(11-15)24(26,27)28)23(31)30-13-17-6-8-20(9-7-17)29-14-21-16(2)4-3-5-22(21)25/h3-5,10-12,17,20,29H,6-9,13-14H2,1-2H3,(H,30,31)
InChIKeyCLNSMABKQWOESY-UHFFFAOYSA-N
MW436.49 g/mol
LogP5.54
Rot. Bonds6

About N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide

N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide (PubChem CID 67567467) has the molecular formula C24H28F4N2O and a molecular weight of 436.49 g/mol. Its IUPAC name is N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
PubChem CID67567467
Molecular FormulaC24H28F4N2O
Molecular Weight436.49 g/mol
Exact Mass436.21
IUPAC NameN-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide
SMILESCc1cc(C(=O)NCC2CCC(NCc3c(C)cccc3F)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F4N2O/c1-15-10-18(12-19(11-15)24(26,27)28)23(31)30-13-17-6-8-20(9-7-17)29-14-21-16(2)4-3-5-22(21)25/h3-5,10-12,17,20,29H,6-9,13-14H2,1-2H3,(H,30,31)
InChIKeyCLNSMABKQWOESY-UHFFFAOYSA-N
XLogP5.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide (CID 67567467) is N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide is Cc1cc(C(=O)NCC2CCC(NCc3c(C)cccc3F)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
The InChIKey is CLNSMABKQWOESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O/c1-15-10-18(12-19(11-15)24(26,27)28)23(31)30-13-17-6-8-20(9-7-17)29-14-21-16(2)4-3-5-22(21)25/h3-5,10-12,17,20,29H,6-9,13-14H2,1-2H3,(H,30,31).
What are the key properties of N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide?
N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide has a molecular weight of 436.49 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-fluoro-6-methylphenyl)methylamino]cyclohexyl]methyl]-3-methyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67567467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).