N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide

C18H21ClF3N3O2 — CID 6989422

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide
SMILESC[C@@H]1CCCCC1=NNC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H21ClF3N3O2/c1-11-4-2-3-5-14(11)24-25-17(27)9-8-16(26)23-15-10-12(18(20,21)22)6-7-13(15)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,26)(H,25,27)/t11-/m1/s1
InChIKeyBHGYXGLLKPBAAY-LLVKDONJSA-N
MW403.83 g/mol
LogP4.76
Rot. Bonds5

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide (PubChem CID 6989422) has the molecular formula C18H21ClF3N3O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide
PubChem CID6989422
Molecular FormulaC18H21ClF3N3O2
Molecular Weight403.83 g/mol
Exact Mass403.13
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide
SMILESC[C@@H]1CCCCC1=NNC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C18H21ClF3N3O2/c1-11-4-2-3-5-14(11)24-25-17(27)9-8-16(26)23-15-10-12(18(20,21)22)6-7-13(15)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,26)(H,25,27)/t11-/m1/s1
InChIKeyBHGYXGLLKPBAAY-LLVKDONJSA-N
XLogP4.76
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide
CID 6277415
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-[4-(cyclohexylsulfamoyl)phenyl]propanamide
CID 1296344
2-[acetyl(tert-butyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 113166205
N-[[(2R)-2-methylcyclohexylidene]amino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 1219472
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689931
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1276717
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
CID 35796779
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[methyl-[(1S,2S)-2-methylsulfonylcyclohexyl]amino]acetamide
CID 96522124
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[methyl-[(1S,2R)-2-methylsulfonylcyclohexyl]amino]acetamide
CID 124866260

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide (CID 6989422) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide is C[C@@H]1CCCCC1=NNC(=O)CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide?
The InChIKey is BHGYXGLLKPBAAY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H21ClF3N3O2/c1-11-4-2-3-5-14(11)24-25-17(27)9-8-16(26)23-15-10-12(18(20,21)22)6-7-13(15)19/h6-7,10-11H,2-5,8-9H2,1H3,(H,23,26)(H,25,27)/t11-/m1/s1.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide has a molecular weight of 403.83 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[[(2R)-2-methylcyclohexylidene]amino]butanediamide is sourced from PubChem (CID 6989422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).