4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide

C27H37FN4O2 — CID 66556464

IUPAC4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide
SMILESCCc1cnc(N2CCC(COC3CCC(c4ccc(C(=O)N(C)C)cc4F)CC3)CC2)nc1
InChIInChI=1S/C27H37FN4O2/c1-4-19-16-29-27(30-17-19)32-13-11-20(12-14-32)18-34-23-8-5-21(6-9-23)24-10-7-22(15-25(24)28)26(33)31(2)3/h7,10,15-17,20-21,23H,4-6,8-9,11-14,18H2,1-3H3
InChIKeyXFNQLWGQPPJKQF-UHFFFAOYSA-N
MW468.62 g/mol
LogP4.84
Rot. Bonds7

About 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide

4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide (PubChem CID 66556464) has the molecular formula C27H37FN4O2 and a molecular weight of 468.62 g/mol. Its IUPAC name is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide
PubChem CID66556464
Molecular FormulaC27H37FN4O2
Molecular Weight468.62 g/mol
Exact Mass468.29
IUPAC Name4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide
SMILESCCc1cnc(N2CCC(COC3CCC(c4ccc(C(=O)N(C)C)cc4F)CC3)CC2)nc1
InChIInChI=1S/C27H37FN4O2/c1-4-19-16-29-27(30-17-19)32-13-11-20(12-14-32)18-34-23-8-5-21(6-9-23)24-10-7-22(15-25(24)28)26(33)31(2)3/h7,10,15-17,20-21,23H,4-6,8-9,11-14,18H2,1-3H3
InChIKeyXFNQLWGQPPJKQF-UHFFFAOYSA-N
XLogP4.84
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide?
The IUPAC name of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide (CID 66556464) is 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide?
The canonical SMILES for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide is CCc1cnc(N2CCC(COC3CCC(c4ccc(C(=O)N(C)C)cc4F)CC3)CC2)nc1.
What is the InChIKey of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide?
The InChIKey is XFNQLWGQPPJKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O2/c1-4-19-16-29-27(30-17-19)32-13-11-20(12-14-32)18-34-23-8-5-21(6-9-23)24-10-7-22(15-25(24)28)26(33)31(2)3/h7,10,15-17,20-21,23H,4-6,8-9,11-14,18H2,1-3H3.
What are the key properties of 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide?
4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide has a molecular weight of 468.62 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]methoxy]cyclohexyl]-3-fluoro-N,N-dimethylbenzamide is sourced from PubChem (CID 66556464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).