N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide

C22H22F3N3O2 — CID 163399624

IUPACN-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCC(Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H22F3N3O2/c1-30-19-10-3-14(4-11-19)21(29)28-17-8-6-16(7-9-17)27-18-5-2-15(13-26)20(12-18)22(23,24)25/h2-5,10-12,16-17,27H,6-9H2,1H3,(H,28,29)
InChIKeyBCGSHTUFAVMGFI-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.74
Rot. Bonds5

About N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide

N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide (PubChem CID 163399624) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide
PubChem CID163399624
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC2CCC(Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H22F3N3O2/c1-30-19-10-3-14(4-11-19)21(29)28-17-8-6-16(7-9-17)27-18-5-2-15(13-26)20(12-18)22(23,24)25/h2-5,10-12,16-17,27H,6-9H2,1H3,(H,28,29)
InChIKeyBCGSHTUFAVMGFI-UHFFFAOYSA-N
XLogP4.74
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]imidazo[1,2-a]pyridine-6-carboxamide;sulfane
CID 167579715
N-(4-cyanocyclohexyl)-4-methoxybenzamide
CID 115270168
N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-5-methyl-1,3,4-oxadiazole-2-carboxamide
CID 166981032
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
N-[4-(cyclopropylamino)phenyl]-4-methoxybenzamide
CID 112979959
N-(4-chlorocyclohexyl)-4-methoxybenzamide
CID 114297313
4-methoxy-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 52545008
N-[4-[4-cyano-3-methyl-5-(trifluoromethyl)anilino]cyclohexyl]-2,6-dimethylpyridine-4-carboxamide
CID 163399527
4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
CID 103704206
N-[4-[4-cyano-3-(trifluoromethyl)phenoxy]cyclohexyl]-2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 169195178
N-[4-amino-3-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 16770362

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide (CID 163399624) is N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide is COc1ccc(C(=O)NC2CCC(Nc3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide?
The InChIKey is BCGSHTUFAVMGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-30-19-10-3-14(4-11-19)21(29)28-17-8-6-16(7-9-17)27-18-5-2-15(13-26)20(12-18)22(23,24)25/h2-5,10-12,16-17,27H,6-9H2,1H3,(H,28,29).
What are the key properties of N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide?
N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide has a molecular weight of 417.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]-4-methoxybenzamide is sourced from PubChem (CID 163399624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).