2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C23H26ClF3N2O2 — CID 44815772

IUPAC2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIInChI=1S/C23H26ClF3N2O2/c1-2-31-19-10-8-17(9-11-19)28-14-15-3-6-18(7-4-15)29-22(30)20-13-16(23(25,26)27)5-12-21(20)24/h5,8-13,15,18,28H,2-4,6-7,14H2,1H3,(H,29,30)
InChIKeyPBESRZUHUIKIKU-UHFFFAOYSA-N
MW454.92 g/mol
LogP6.16
Rot. Bonds7

About 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 44815772) has the molecular formula C23H26ClF3N2O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID44815772
Molecular FormulaC23H26ClF3N2O2
Molecular Weight454.92 g/mol
Exact Mass454.16
IUPAC Name2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCOc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1
InChIInChI=1S/C23H26ClF3N2O2/c1-2-31-19-10-8-17(9-11-19)28-14-15-3-6-18(7-4-15)29-22(30)20-13-16(23(25,26)27)5-12-21(20)24/h5,8-13,15,18,28H,2-4,6-7,14H2,1H3,(H,29,30)
InChIKeyPBESRZUHUIKIKU-UHFFFAOYSA-N
XLogP6.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317272
2-chloro-N-[4-[[(2-methyl-1H-indol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44814945
2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 143937083
2-chloro-N-[4-[(2H-pyrrol-5-ylamino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317484
2-chloro-N-[4-[[(3-propyl-2H-pyrrol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317406
[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]methyl trifluoromethanesulfonate
CID 86656575
2-chloro-N-[4-[[(1-methylbenzimidazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186810
2-chloro-N-[4-[[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 59186857
2-chloro-N-[4-[[(1-methylpyrazolo[5,4-b]pyridin-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317364
fluoro 2-[4-[[2-chloro-5-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,1-difluoroethanesulfonate
CID 87301295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 44815772) is 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCOc1ccc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)cc1.
What is the InChIKey of 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is PBESRZUHUIKIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O2/c1-2-31-19-10-8-17(9-11-19)28-14-15-3-6-18(7-4-15)29-22(30)20-13-16(23(25,26)27)5-12-21(20)24/h5,8-13,15,18,28H,2-4,6-7,14H2,1H3,(H,29,30).
What are the key properties of 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 454.92 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44815772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).