2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine

C27H26F3N5O2 — CID 58155034

IUPAC2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCCCC2)ccc1Nc1cc(Nc2ccccc2-c2ncco2)c(C(F)(F)F)cn1
InChIInChI=1S/C27H26F3N5O2/c1-36-24-15-18(35-12-5-2-6-13-35)9-10-22(24)34-25-16-23(20(17-32-25)27(28,29)30)33-21-8-4-3-7-19(21)26-31-11-14-37-26/h3-4,7-11,14-17H,2,5-6,12-13H2,1H3,(H2,32,33,34)
InChIKeyGCDZOFSCAVAMGU-UHFFFAOYSA-N
MW509.53 g/mol
LogP7.24
Rot. Bonds7

About 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine

2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine (PubChem CID 58155034) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
PubChem CID58155034
Molecular FormulaC27H26F3N5O2
Molecular Weight509.53 g/mol
Exact Mass509.20
IUPAC Name2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine
SMILESCOc1cc(N2CCCCC2)ccc1Nc1cc(Nc2ccccc2-c2ncco2)c(C(F)(F)F)cn1
InChIInChI=1S/C27H26F3N5O2/c1-36-24-15-18(35-12-5-2-6-13-35)9-10-22(24)34-25-16-23(20(17-32-25)27(28,29)30)33-21-8-4-3-7-19(21)26-31-11-14-37-26/h3-4,7-11,14-17H,2,5-6,12-13H2,1H3,(H2,32,33,34)
InChIKeyGCDZOFSCAVAMGU-UHFFFAOYSA-N
XLogP7.24
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine (CID 58155034) is 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine is COc1cc(N2CCCCC2)ccc1Nc1cc(Nc2ccccc2-c2ncco2)c(C(F)(F)F)cn1.
What is the InChIKey of 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
The InChIKey is GCDZOFSCAVAMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-36-24-15-18(35-12-5-2-6-13-35)9-10-22(24)34-25-16-23(20(17-32-25)27(28,29)30)33-21-8-4-3-7-19(21)26-31-11-14-37-26/h3-4,7-11,14-17H,2,5-6,12-13H2,1H3,(H2,32,33,34).
What are the key properties of 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine?
2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine has a molecular weight of 509.53 g/mol, XLogP of 7.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-[2-(1,3-oxazol-2-yl)phenyl]-5-(trifluoromethyl)pyridine-2,4-diamine is sourced from PubChem (CID 58155034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).