4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine

C27H30F4N4 — CID 123884019

IUPAC4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCCc1c(NCc2cccc(F)c2)cc(C(F)(F)F)cc1-c1ccnc(NC2CCC(N)CC2)c1
InChIInChI=1S/C27H30F4N4/c1-2-23-24(18-10-11-33-26(13-18)35-22-8-6-21(32)7-9-22)14-19(27(29,30)31)15-25(23)34-16-17-4-3-5-20(28)12-17/h3-5,10-15,21-22,34H,2,6-9,16,32H2,1H3,(H,33,35)
InChIKeyLSFFXOABCAYFBD-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.76
Rot. Bonds7

About 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 123884019) has the molecular formula C27H30F4N4 and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID123884019
Molecular FormulaC27H30F4N4
Molecular Weight486.56 g/mol
Exact Mass486.24
IUPAC Name4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESCCc1c(NCc2cccc(F)c2)cc(C(F)(F)F)cc1-c1ccnc(NC2CCC(N)CC2)c1
InChIInChI=1S/C27H30F4N4/c1-2-23-24(18-10-11-33-26(13-18)35-22-8-6-21(32)7-9-22)14-19(27(29,30)31)15-25(23)34-16-17-4-3-5-20(28)12-17/h3-5,10-15,21-22,34H,2,6-9,16,32H2,1H3,(H,33,35)
InChIKeyLSFFXOABCAYFBD-UHFFFAOYSA-N
XLogP6.76
TPSA62.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine with MolForge

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Related Compounds

4-N-[4-[4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 88919446
4-N-[4-[5-chloro-2-[(3-fluorophenyl)methylamino]pyrimidin-4-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 123237278
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
4-[2-[(4-aminocyclohexyl)amino]-5-chloro-4-pyridinyl]-2-N-[(3-fluorophenyl)methyl]benzene-1,2-diamine
CID 67691819
5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-N-[4-(methylaminomethyl)cyclohexyl]pyridin-2-amine
CID 123385583
4-N-[5-chloro-4-[2-ethyl-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]-2-methylcyclohexane-1,4-diamine
CID 123136104
4-N-[5-chloro-4-[2-fluoro-5-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 67691259
4-N-[6-(2-ethyl-3-fluorophenyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123885883
4-N-[5-chloro-4-[2-[(4-chlorophenyl)methylamino]-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;4-N-[5-chloro-4-[2-[(2,3-difluorophenyl)methylamino]-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;4-N-[5-chloro-4-[2-[(2,4-difluorophenyl)methylamino]-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;4-N-[5-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 173468591
4-N-[5-chloro-4-[2-(2-methylpropylamino)-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;4-N-[5-chloro-4-[2-(pyridin-3-ylmethylamino)-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine;4-N-[4-[2-(2-methylpropylamino)-4-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 88919450
5-chloro-N-cyclopropyl-4-[5-[(3-fluorophenyl)methylamino]-3-pyridinyl]pyridin-2-amine
CID 67641420
5-chloro-4-[2-[(3,4-difluorophenyl)methylamino]-4-pyridinyl]-N-piperidin-4-ylpyridin-2-amine;5-chloro-4-[2-[(3,5-difluorophenyl)methylamino]-4-pyridinyl]-N-piperidin-4-ylpyridin-2-amine;5-chloro-4-[2-[(3-fluorophenyl)methylamino]-4-pyridinyl]-N-piperidin-4-ylpyridin-2-amine;5-chloro-N-piperidin-4-yl-4-[2-(pyridin-4-ylmethylamino)-4-pyridinyl]pyridin-2-amine
CID 173468588

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 123884019) is 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine is CCc1c(NCc2cccc(F)c2)cc(C(F)(F)F)cc1-c1ccnc(NC2CCC(N)CC2)c1.
What is the InChIKey of 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is LSFFXOABCAYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4/c1-2-23-24(18-10-11-33-26(13-18)35-22-8-6-21(32)7-9-22)14-19(27(29,30)31)15-25(23)34-16-17-4-3-5-20(28)12-17/h3-5,10-15,21-22,34H,2,6-9,16,32H2,1H3,(H,33,35).
What are the key properties of 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 486.56 g/mol, XLogP of 6.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[2-ethyl-3-[(3-fluorophenyl)methylamino]-5-(trifluoromethyl)phenyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123884019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).