6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine

C25H26ClF3N4O — CID 58127217

IUPAC6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine
SMILESNC1CCC(Cc2cc(-c3cccc(NCc4cccc(OC(F)(F)F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H26ClF3N4O/c26-22-15-31-19(11-16-7-9-18(30)10-8-16)13-21(22)23-5-2-6-24(33-23)32-14-17-3-1-4-20(12-17)34-25(27,28)29/h1-6,12-13,15-16,18H,7-11,14,30H2,(H,32,33)
InChIKeyGHWDOTGAJVYAKV-UHFFFAOYSA-N
MW490.96 g/mol
LogP6.37
Rot. Bonds7

About 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine

6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine (PubChem CID 58127217) has the molecular formula C25H26ClF3N4O and a molecular weight of 490.96 g/mol. Its IUPAC name is 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine
PubChem CID58127217
Molecular FormulaC25H26ClF3N4O
Molecular Weight490.96 g/mol
Exact Mass490.17
IUPAC Name6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine
SMILESNC1CCC(Cc2cc(-c3cccc(NCc4cccc(OC(F)(F)F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H26ClF3N4O/c26-22-15-31-19(11-16-7-9-18(30)10-8-16)13-21(22)23-5-2-6-24(33-23)32-14-17-3-1-4-20(12-17)34-25(27,28)29/h1-6,12-13,15-16,18H,7-11,14,30H2,(H,32,33)
InChIKeyGHWDOTGAJVYAKV-UHFFFAOYSA-N
XLogP6.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.96
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine?
The IUPAC name of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine (CID 58127217) is 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine is NC1CCC(Cc2cc(-c3cccc(NCc4cccc(OC(F)(F)F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine?
The InChIKey is GHWDOTGAJVYAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N4O/c26-22-15-31-19(11-16-7-9-18(30)10-8-16)13-21(22)23-5-2-6-24(33-23)32-14-17-3-1-4-20(12-17)34-25(27,28)29/h1-6,12-13,15-16,18H,7-11,14,30H2,(H,32,33).
What are the key properties of 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine?
6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine has a molecular weight of 490.96 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4-aminocyclohexyl)methyl]-5-chloro-4-pyridinyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-2-amine is sourced from PubChem (CID 58127217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).