3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

C27H30F8N4O2 — CID 144669501

IUPAC3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESNC(N)=NC(=O)Cc1ccc(F)c(C(F)(F)F)c1.O=C(CCC1CCCCC1)NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F4NO.C10H9F4N3O/c18-15-8-6-13(10-14(15)17(19,20)21)11-22-16(23)9-7-12-4-2-1-3-5-12;11-7-2-1-5(3-6(7)10(12,13)14)4-8(18)17-9(15)16/h6,8,10,12H,1-5,7,9,11H2,(H,22,23);1-3H,4H2,(H4,15,16,17,18)
InChIKeyZEGPXSPHUMPRQE-UHFFFAOYSA-N
MW594.55 g/mol
LogP6.01
Rot. Bonds7

About 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide

3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 144669501) has the molecular formula C27H30F8N4O2 and a molecular weight of 594.55 g/mol. Its IUPAC name is 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID144669501
Molecular FormulaC27H30F8N4O2
Molecular Weight594.55 g/mol
Exact Mass594.22
IUPAC Name3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide
SMILESNC(N)=NC(=O)Cc1ccc(F)c(C(F)(F)F)c1.O=C(CCC1CCCCC1)NCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C17H21F4NO.C10H9F4N3O/c18-15-8-6-13(10-14(15)17(19,20)21)11-22-16(23)9-7-12-4-2-1-3-5-12;11-7-2-1-5(3-6(7)10(12,13)14)4-8(18)17-9(15)16/h6,8,10,12H,1-5,7,9,11H2,(H,22,23);1-3H,4H2,(H4,15,16,17,18)
InChIKeyZEGPXSPHUMPRQE-UHFFFAOYSA-N
XLogP6.01
TPSA110.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.55
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(2,4,6-trifluorophenyl)acetamide
CID 144669466
3-cyclohexylpropanal;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 144669622
3-cyclohexyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-(3,4-dimethoxyphenyl)acetamide
CID 144669475
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650
3-benzyl-N-(diaminomethylidene)-4-oxobutanamide;3-cyclohexyl-N-[(4-fluoro-3-methoxyphenyl)methyl]propanamide;methane
CID 144669418
N-(diaminomethylidene)-2-(4-fluoro-3-methoxyphenyl)acetamide;N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;propylcyclohexane
CID 144669611
3-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 4794325
2-[[2-(1-amino-2,2,2-trifluoroethylidene)cyclohexylidene]amino]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 162557794
3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 2431253
N-[[4-(chloromethyl)phenyl]methyl]-3-cyclopentylpropanamide
CID 107233470
3-[(3R)-1-[2-(carbamoylamino)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 97268975
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42475393

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide (CID 144669501) is 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is NC(N)=NC(=O)Cc1ccc(F)c(C(F)(F)F)c1.O=C(CCC1CCCCC1)NCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZEGPXSPHUMPRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO.C10H9F4N3O/c18-15-8-6-13(10-14(15)17(19,20)21)11-22-16(23)9-7-12-4-2-1-3-5-12;11-7-2-1-5(3-6(7)10(12,13)14)4-8(18)17-9(15)16/h6,8,10,12H,1-5,7,9,11H2,(H,22,23);1-3H,4H2,(H4,15,16,17,18).
What are the key properties of 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide?
3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 594.55 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]propanamide;N-(diaminomethylidene)-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 144669501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).