4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

C24H25F4N5 — CID 66937000

IUPAC4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cc(C(F)(F)F)cc(NCc4cccc(F)c4)n3)ccn2)CC1
InChIInChI=1S/C24H25F4N5/c25-18-3-1-2-15(10-18)14-31-23-13-17(24(26,27)28)12-21(33-23)16-8-9-30-22(11-16)32-20-6-4-19(29)5-7-20/h1-3,8-13,19-20H,4-7,14,29H2,(H,30,32)(H,31,33)
InChIKeyYVCYTZSIYSZFBW-UHFFFAOYSA-N
MW459.49 g/mol
LogP5.60
Rot. Bonds6

About 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine

4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 66937000) has the molecular formula C24H25F4N5 and a molecular weight of 459.49 g/mol. Its IUPAC name is 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID66937000
Molecular FormulaC24H25F4N5
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC Name4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2cc(-c3cc(C(F)(F)F)cc(NCc4cccc(F)c4)n3)ccn2)CC1
InChIInChI=1S/C24H25F4N5/c25-18-3-1-2-15(10-18)14-31-23-13-17(24(26,27)28)12-21(33-23)16-8-9-30-22(11-16)32-20-6-4-19(29)5-7-20/h1-3,8-13,19-20H,4-7,14,29H2,(H,30,32)(H,31,33)
InChIKeyYVCYTZSIYSZFBW-UHFFFAOYSA-N
XLogP5.60
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.49
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 66937000) is 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(Nc2cc(-c3cc(C(F)(F)F)cc(NCc4cccc(F)c4)n3)ccn2)CC1.
What is the InChIKey of 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is YVCYTZSIYSZFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N5/c25-18-3-1-2-15(10-18)14-31-23-13-17(24(26,27)28)12-21(33-23)16-8-9-30-22(11-16)32-20-6-4-19(29)5-7-20/h1-3,8-13,19-20H,4-7,14,29H2,(H,30,32)(H,31,33).
What are the key properties of 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine?
4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 459.49 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[6-[(3-fluorophenyl)methylamino]-4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 66937000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).