1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine

C24H25ClF2N4 — CID 123501926

IUPAC1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3cccc(NCc4cccc(F)c4)c3F)c(Cl)cn2)CC1
InChIInChI=1S/C24H25ClF2N4/c25-20-14-31-22(24(29)9-7-17(28)8-10-24)12-19(20)18-5-2-6-21(23(18)27)30-13-15-3-1-4-16(26)11-15/h1-6,11-12,14,17,30H,7-10,13,28-29H2
InChIKeyNJFFBMQSXNMXBX-UHFFFAOYSA-N
MW442.94 g/mol
LogP5.35
Rot. Bonds5

About 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine

1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 123501926) has the molecular formula C24H25ClF2N4 and a molecular weight of 442.94 g/mol. Its IUPAC name is 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID123501926
Molecular FormulaC24H25ClF2N4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N)(c2cc(-c3cccc(NCc4cccc(F)c4)c3F)c(Cl)cn2)CC1
InChIInChI=1S/C24H25ClF2N4/c25-20-14-31-22(24(29)9-7-17(28)8-10-24)12-19(20)18-5-2-6-21(23(18)27)30-13-15-3-1-4-16(26)11-15/h1-6,11-12,14,17,30H,7-10,13,28-29H2
InChIKeyNJFFBMQSXNMXBX-UHFFFAOYSA-N
XLogP5.35
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 123501926) is 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine is NC1CCC(N)(c2cc(-c3cccc(NCc4cccc(F)c4)c3F)c(Cl)cn2)CC1.
What is the InChIKey of 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is NJFFBMQSXNMXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N4/c25-20-14-31-22(24(29)9-7-17(28)8-10-24)12-19(20)18-5-2-6-21(23(18)27)30-13-15-3-1-4-16(26)11-15/h1-6,11-12,14,17,30H,7-10,13,28-29H2.
What are the key properties of 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine?
1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 442.94 g/mol, XLogP of 5.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[2-fluoro-3-[(3-fluorophenyl)methylamino]phenyl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 123501926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).