(2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone

C24H35FN2O2 — CID 155506787

IUPAC(2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C3CCN(CC4CCCOC4)CC3)CC2)c(F)c1
InChIInChI=1S/C24H35FN2O2/c1-18-4-5-22(23(25)15-18)24(28)27-12-8-21(9-13-27)20-6-10-26(11-7-20)16-19-3-2-14-29-17-19/h4-5,15,19-21H,2-3,6-14,16-17H2,1H3
InChIKeyHOSWHWHXJGFGMQ-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.12
Rot. Bonds4

About (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone

(2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone (PubChem CID 155506787) has the molecular formula C24H35FN2O2 and a molecular weight of 402.55 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone
PubChem CID155506787
Molecular FormulaC24H35FN2O2
Molecular Weight402.55 g/mol
Exact Mass402.27
IUPAC Name(2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(C3CCN(CC4CCCOC4)CC3)CC2)c(F)c1
InChIInChI=1S/C24H35FN2O2/c1-18-4-5-22(23(25)15-18)24(28)27-12-8-21(9-13-27)20-6-10-26(11-7-20)16-19-3-2-14-29-17-19/h4-5,15,19-21H,2-3,6-14,16-17H2,1H3
InChIKeyHOSWHWHXJGFGMQ-UHFFFAOYSA-N
XLogP4.12
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone (CID 155506787) is (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(C3CCN(CC4CCCOC4)CC3)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone?
The InChIKey is HOSWHWHXJGFGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN2O2/c1-18-4-5-22(23(25)15-18)24(28)27-12-8-21(9-13-27)20-6-10-26(11-7-20)16-19-3-2-14-29-17-19/h4-5,15,19-21H,2-3,6-14,16-17H2,1H3.
What are the key properties of (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone?
(2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone has a molecular weight of 402.55 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-[4-[1-(oxan-3-ylmethyl)piperidin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 155506787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).