1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine

C25H25FN4O — CID 118057691

IUPAC1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(F)cc(-c2cncc(-c3ccc4c(C)noc4c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C25H25FN4O/c1-15-9-18(11-19(26)10-15)23-14-28-13-22(25(23)30-7-5-20(27)6-8-30)17-3-4-21-16(2)29-31-24(21)12-17/h3-4,9-14,20H,5-8,27H2,1-2H3
InChIKeyWKPDGKPIXAUTCW-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.24
Rot. Bonds3

About 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine

1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine (PubChem CID 118057691) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine
PubChem CID118057691
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine
SMILESCc1cc(F)cc(-c2cncc(-c3ccc4c(C)noc4c3)c2N2CCC(N)CC2)c1
InChIInChI=1S/C25H25FN4O/c1-15-9-18(11-19(26)10-15)23-14-28-13-22(25(23)30-7-5-20(27)6-8-30)17-3-4-21-16(2)29-31-24(21)12-17/h3-4,9-14,20H,5-8,27H2,1-2H3
InChIKeyWKPDGKPIXAUTCW-UHFFFAOYSA-N
XLogP5.24
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine?
The IUPAC name of 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine (CID 118057691) is 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine.
What is the SMILES notation for 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine?
The canonical SMILES for 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine is Cc1cc(F)cc(-c2cncc(-c3ccc4c(C)noc4c3)c2N2CCC(N)CC2)c1.
What is the InChIKey of 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine?
The InChIKey is WKPDGKPIXAUTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-15-9-18(11-19(26)10-15)23-14-28-13-22(25(23)30-7-5-20(27)6-8-30)17-3-4-21-16(2)29-31-24(21)12-17/h3-4,9-14,20H,5-8,27H2,1-2H3.
What are the key properties of 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine?
1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine has a molecular weight of 416.50 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-5-methylphenyl)-5-(3-methyl-1,2-benzoxazol-6-yl)-4-pyridinyl]piperidin-4-amine is sourced from PubChem (CID 118057691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).