2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C24H25ClF3N3O — CID 143937083

IUPAC2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESC=Cc1cc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)ccc1N=C
InChIInChI=1S/C24H25ClF3N3O/c1-3-16-12-19(9-11-22(16)29-2)30-14-15-4-7-18(8-5-15)31-23(32)20-13-17(24(26,27)28)6-10-21(20)25/h3,6,9-13,15,18,30H,1-2,4-5,7-8,14H2,(H,31,32)
InChIKeyBBPMTIRXIUCKEY-UHFFFAOYSA-N
MW463.93 g/mol
LogP6.73
Rot. Bonds7

About 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 143937083) has the molecular formula C24H25ClF3N3O and a molecular weight of 463.93 g/mol. Its IUPAC name is 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID143937083
Molecular FormulaC24H25ClF3N3O
Molecular Weight463.93 g/mol
Exact Mass463.16
IUPAC Name2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESC=Cc1cc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)ccc1N=C
InChIInChI=1S/C24H25ClF3N3O/c1-3-16-12-19(9-11-22(16)29-2)30-14-15-4-7-18(8-5-15)31-23(32)20-13-17(24(26,27)28)6-10-21(20)25/h3,6,9-13,15,18,30H,1-2,4-5,7-8,14H2,(H,31,32)
InChIKeyBBPMTIRXIUCKEY-UHFFFAOYSA-N
XLogP6.73
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 143937083) is 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is C=Cc1cc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)ccc1N=C.
What is the InChIKey of 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is BBPMTIRXIUCKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N3O/c1-3-16-12-19(9-11-22(16)29-2)30-14-15-4-7-18(8-5-15)31-23(32)20-13-17(24(26,27)28)6-10-21(20)25/h3,6,9-13,15,18,30H,1-2,4-5,7-8,14H2,(H,31,32).
What are the key properties of 2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 463.93 g/mol, XLogP of 6.73, 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-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 143937083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).