N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide

C22H23F5N2O2 — CID 86716287

IUPACN-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)NCC2(c3ccc(C(F)(F)F)nc3)CCC(F)(F)CC2)c1C
InChIInChI=1S/C22H23F5N2O2/c1-14-16(4-3-5-17(14)31-2)19(30)29-13-20(8-10-21(23,24)11-9-20)15-6-7-18(28-12-15)22(25,26)27/h3-7,12H,8-11,13H2,1-2H3,(H,29,30)
InChIKeyRPAIGIKQGNSHLG-UHFFFAOYSA-N
MW442.43 g/mol
LogP5.29
Rot. Bonds5

About N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide

N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide (PubChem CID 86716287) has the molecular formula C22H23F5N2O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide
PubChem CID86716287
Molecular FormulaC22H23F5N2O2
Molecular Weight442.43 g/mol
Exact Mass442.17
IUPAC NameN-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide
SMILESCOc1cccc(C(=O)NCC2(c3ccc(C(F)(F)F)nc3)CCC(F)(F)CC2)c1C
InChIInChI=1S/C22H23F5N2O2/c1-14-16(4-3-5-17(14)31-2)19(30)29-13-20(8-10-21(23,24)11-9-20)15-6-7-18(28-12-15)22(25,26)27/h3-7,12H,8-11,13H2,1-2H3,(H,29,30)
InChIKeyRPAIGIKQGNSHLG-UHFFFAOYSA-N
XLogP5.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide?
The IUPAC name of N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide (CID 86716287) is N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide.
What is the SMILES notation for N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide?
The canonical SMILES for N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide is COc1cccc(C(=O)NCC2(c3ccc(C(F)(F)F)nc3)CCC(F)(F)CC2)c1C.
What is the InChIKey of N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide?
The InChIKey is RPAIGIKQGNSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5N2O2/c1-14-16(4-3-5-17(14)31-2)19(30)29-13-20(8-10-21(23,24)11-9-20)15-6-7-18(28-12-15)22(25,26)27/h3-7,12H,8-11,13H2,1-2H3,(H,29,30).
What are the key properties of N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide?
N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide has a molecular weight of 442.43 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4,4-difluoro-1-[6-(trifluoromethyl)-3-pyridinyl]cyclohexyl]methyl]-3-methoxy-2-methylbenzamide is sourced from PubChem (CID 86716287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).