4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine

C28H34F4N4 — CID 123364146

IUPAC4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1C(c2ccnc(NC3CCC(N)CC3)c2)=CC(C(F)(F)F)=CC(NCc2cccc(F)c2)C1C
InChIInChI=1S/C28H34F4N4/c1-17-18(2)26(35-16-19-4-3-5-22(29)12-19)15-21(28(30,31)32)14-25(17)20-10-11-34-27(13-20)36-24-8-6-23(33)7-9-24/h3-5,10-15,17-18,23-24,26,35H,6-9,16,33H2,1-2H3,(H,34,36)
InChIKeyWGDGFAZBWWFVGA-UHFFFAOYSA-N
MW502.60 g/mol
LogP6.22
Rot. Bonds6

About 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 123364146) has the molecular formula C28H34F4N4 and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID123364146
Molecular FormulaC28H34F4N4
Molecular Weight502.60 g/mol
Exact Mass502.27
IUPAC Name4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCC1C(c2ccnc(NC3CCC(N)CC3)c2)=CC(C(F)(F)F)=CC(NCc2cccc(F)c2)C1C
InChIInChI=1S/C28H34F4N4/c1-17-18(2)26(35-16-19-4-3-5-22(29)12-19)15-21(28(30,31)32)14-25(17)20-10-11-34-27(13-20)36-24-8-6-23(33)7-9-24/h3-5,10-15,17-18,23-24,26,35H,6-9,16,33H2,1-2H3,(H,34,36)
InChIKeyWGDGFAZBWWFVGA-UHFFFAOYSA-N
XLogP6.22
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 56.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 123364146) is 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine is CC1C(c2ccnc(NC3CCC(N)CC3)c2)=CC(C(F)(F)F)=CC(NCc2cccc(F)c2)C1C.
What is the InChIKey of 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is WGDGFAZBWWFVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N4/c1-17-18(2)26(35-16-19-4-3-5-22(29)12-19)15-21(28(30,31)32)14-25(17)20-10-11-34-27(13-20)36-24-8-6-23(33)7-9-24/h3-5,10-15,17-18,23-24,26,35H,6-9,16,33H2,1-2H3,(H,34,36).
What are the key properties of 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 502.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[5-[(3-fluorophenyl)methylamino]-6,7-dimethyl-3-(trifluoromethyl)cyclohepta-1,3-dien-1-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).