3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

C22H27F6N5O — CID 123655141

IUPAC3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESNC(=O)C(/C=N/C1CCC(NC(C2CC2)C(F)(F)F)CC1)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F6N5O/c23-21(24,25)13-3-5-16(6-4-13)33-19(29)17(20(30)34)11-31-14-7-9-15(10-8-14)32-18(12-1-2-12)22(26,27)28/h3-6,11-12,14-15,17-18,32H,1-2,7-10H2,(H2,29,33)(H2,30,34)/b31-11+
InChIKeyASXJRIYYAHETOO-QFDQHJFZSA-N
MW491.48 g/mol
LogP4.11
Rot. Bonds8

About 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide

3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (PubChem CID 123655141) has the molecular formula C22H27F6N5O and a molecular weight of 491.48 g/mol. Its IUPAC name is 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
PubChem CID123655141
Molecular FormulaC22H27F6N5O
Molecular Weight491.48 g/mol
Exact Mass491.21
IUPAC Name3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
SMILESNC(=O)C(/C=N/C1CCC(NC(C2CC2)C(F)(F)F)CC1)/C(N)=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H27F6N5O/c23-21(24,25)13-3-5-16(6-4-13)33-19(29)17(20(30)34)11-31-14-7-9-15(10-8-14)32-18(12-1-2-12)22(26,27)28/h3-6,11-12,14-15,17-18,32H,1-2,7-10H2,(H2,29,33)(H2,30,34)/b31-11+
InChIKeyASXJRIYYAHETOO-QFDQHJFZSA-N
XLogP4.11
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.48
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-Amino-2-[[1-(aminomethyl)-4-(3-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123292643
3-Amino-2-[(2-methylcyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123483264
3-Amino-2-[(2-cyanocyclohexyl)iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123516014
3-Amino-2-[[4-(2-fluoroanilino)-1-propylcyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123601478
3-Amino-2-[[1-(cyanomethyl)-4-(2,2,2-trifluoroethylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123609072
3-Amino-2-[[1-(cyanomethyl)-4-(methylamino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123692029
3-Amino-2-[[4-(benzylamino)-1-(cyanomethyl)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 123809500
3-amino-2-[[2-(2H-azirin-3-yl)-4-(cyclopropylamino)cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide
CID 123864846
2-[4-cyclopropyl-6-(difluoromethyl)-1,4-dihydropyrimidin-2-yl]-N-(3,4-dimethylphenyl)-3-iminopropanamide
CID 123972026
3-Amino-2-[[1-(aminomethyl)-4-(3,4-difluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124025568
3-Amino-2-[[1-(aminomethyl)-4-(2-fluoroanilino)cyclohexyl]iminomethyl]-3-(4-fluorophenyl)iminopropanamide
CID 124035126
1-acetyl-N'-[4-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]phenyl]-4-(2,2,2-trifluoroethylamino)-3,6-dihydro-2H-pyridine-5-carboximidamide
CID 137093160

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The IUPAC name of 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide (CID 123655141) is 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide.
What is the SMILES notation for 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The canonical SMILES for 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is NC(=O)C(/C=N/C1CCC(NC(C2CC2)C(F)(F)F)CC1)/C(N)=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
The InChIKey is ASXJRIYYAHETOO-QFDQHJFZSA-N. The full InChI is InChI=1S/C22H27F6N5O/c23-21(24,25)13-3-5-16(6-4-13)33-19(29)17(20(30)34)11-31-14-7-9-15(10-8-14)32-18(12-1-2-12)22(26,27)28/h3-6,11-12,14-15,17-18,32H,1-2,7-10H2,(H2,29,33)(H2,30,34)/b31-11+.
What are the key properties of 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide?
3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide has a molecular weight of 491.48 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[[4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]iminomethyl]-3-[4-(trifluoromethyl)phenyl]iminopropanamide is sourced from PubChem (CID 123655141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).