2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine

C24H31F2N3O — CID 58430258

IUPAC2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(C4CCCCC4)cc3F)CC2)nc1
InChIInChI=1S/C24H31F2N3O/c1-2-17-14-27-24(28-15-17)29-10-8-18(9-11-29)16-30-23-21(25)12-20(13-22(23)26)19-6-4-3-5-7-19/h12-15,18-19H,2-11,16H2,1H3
InChIKeyNUHRVUJGLFJFTQ-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.66
Rot. Bonds6

About 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine

2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine (PubChem CID 58430258) has the molecular formula C24H31F2N3O and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine
PubChem CID58430258
Molecular FormulaC24H31F2N3O
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Name2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine
SMILESCCc1cnc(N2CCC(COc3c(F)cc(C4CCCCC4)cc3F)CC2)nc1
InChIInChI=1S/C24H31F2N3O/c1-2-17-14-27-24(28-15-17)29-10-8-18(9-11-29)16-30-23-21(25)12-20(13-22(23)26)19-6-4-3-5-7-19/h12-15,18-19H,2-11,16H2,1H3
InChIKeyNUHRVUJGLFJFTQ-UHFFFAOYSA-N
XLogP5.66
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine?
The IUPAC name of 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine (CID 58430258) is 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine.
What is the SMILES notation for 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine?
The canonical SMILES for 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine is CCc1cnc(N2CCC(COc3c(F)cc(C4CCCCC4)cc3F)CC2)nc1.
What is the InChIKey of 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine?
The InChIKey is NUHRVUJGLFJFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2N3O/c1-2-17-14-27-24(28-15-17)29-10-8-18(9-11-29)16-30-23-21(25)12-20(13-22(23)26)19-6-4-3-5-7-19/h12-15,18-19H,2-11,16H2,1H3.
What are the key properties of 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine?
2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine has a molecular weight of 415.53 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-cyclohexyl-2,6-difluorophenoxy)methyl]piperidin-1-yl]-5-ethylpyrimidine is sourced from PubChem (CID 58430258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).