N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide

C21H20Cl2F2N6O — CID 118632513

IUPACN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)C4CCC(F)(F)CC4)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C21H20Cl2F2N6O/c22-15-9-14(28-20-29-19(26)30-31-20)10-16(23)17(15)11-1-3-13(4-2-11)27-18(32)12-5-7-21(24,25)8-6-12/h1-4,9-10,12H,5-8H2,(H,27,32)(H4,26,28,29,30,31)
InChIKeyJAYCBQYDCFOMHX-UHFFFAOYSA-N
MW481.33 g/mol
LogP5.87
Rot. Bonds5

About N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide

N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 118632513) has the molecular formula C21H20Cl2F2N6O and a molecular weight of 481.33 g/mol. Its IUPAC name is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID118632513
Molecular FormulaC21H20Cl2F2N6O
Molecular Weight481.33 g/mol
Exact Mass480.10
IUPAC NameN-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)C4CCC(F)(F)CC4)cc3)c(Cl)c2)n[nH]1
InChIInChI=1S/C21H20Cl2F2N6O/c22-15-9-14(28-20-29-19(26)30-31-20)10-16(23)17(15)11-1-3-13(4-2-11)27-18(32)12-5-7-21(24,25)8-6-12/h1-4,9-10,12H,5-8H2,(H,27,32)(H4,26,28,29,30,31)
InChIKeyJAYCBQYDCFOMHX-UHFFFAOYSA-N
XLogP5.87
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.33
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N3-(2,6-dichloro-2'-fluorobiphenyl-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 118624777
3-N-[3,5-dichloro-4-(4-fluorophenyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118624996
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-3-(oxan-4-yl)propanamide
CID 118625196
3-N-[3,5-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632466
3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632468
N*3*-(2-Chloro-3',4'-difluoro-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 118632479
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide
CID 118632502
4'-(5-Amino-1H-[1,2,4]triazol-3-ylamino)-2',6'-dichloro-biphenyl-4-carboxylic acid tert-butylamide
CID 85469713
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pentanamide
CID 85469769
1-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]pyrrolidin-2-one
CID 85470055
N*3*-(2,6-Dichloro-biphenyl-4-yl)-1H-[1,2,4]triazole-3,5-diamine
CID 85470110
N3-(4'-amino-2,6-dichlorobiphenyl-4-yl)-1H-1,2,4-triazole-3,5-diamine
CID 85470112

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide (CID 118632513) is N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide is Nc1nc(Nc2cc(Cl)c(-c3ccc(NC(=O)C4CCC(F)(F)CC4)cc3)c(Cl)c2)n[nH]1.
What is the InChIKey of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is JAYCBQYDCFOMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2F2N6O/c22-15-9-14(28-20-29-19(26)30-31-20)10-16(23)17(15)11-1-3-13(4-2-11)27-18(32)12-5-7-21(24,25)8-6-12/h1-4,9-10,12H,5-8H2,(H,27,32)(H4,26,28,29,30,31).
What are the key properties of N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 481.33 g/mol, XLogP of 5.87, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2,6-dichlorophenyl]phenyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 118632513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).