2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile

C28H31F2N3O — CID 143925070

IUPAC2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile
SMILESC=C/C(=C\N=C(/C)N1CCC(COc2c(F)cc(-c3cccc(CC#N)c3)cc2F)CC1)CC
InChIInChI=1S/C28H31F2N3O/c1-4-21(5-2)18-32-20(3)33-13-10-23(11-14-33)19-34-28-26(29)16-25(17-27(28)30)24-8-6-7-22(15-24)9-12-31/h4,6-8,15-18,23H,1,5,9-11,13-14,19H2,2-3H3/b21-18+,32-20+
InChIKeyGZFGQKHJXBEJBC-TVAJUFNWSA-N
MW463.57 g/mol
LogP6.69
Rot. Bonds8

About 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile

2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile (PubChem CID 143925070) has the molecular formula C28H31F2N3O and a molecular weight of 463.57 g/mol. Its IUPAC name is 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile
PubChem CID143925070
Molecular FormulaC28H31F2N3O
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile
SMILESC=C/C(=C\N=C(/C)N1CCC(COc2c(F)cc(-c3cccc(CC#N)c3)cc2F)CC1)CC
InChIInChI=1S/C28H31F2N3O/c1-4-21(5-2)18-32-20(3)33-13-10-23(11-14-33)19-34-28-26(29)16-25(17-27(28)30)24-8-6-7-22(15-24)9-12-31/h4,6-8,15-18,23H,1,5,9-11,13-14,19H2,2-3H3/b21-18+,32-20+
InChIKeyGZFGQKHJXBEJBC-TVAJUFNWSA-N
XLogP6.69
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.57
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile (CID 143925070) is 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile is C=C/C(=C\N=C(/C)N1CCC(COc2c(F)cc(-c3cccc(CC#N)c3)cc2F)CC1)CC.
What is the InChIKey of 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile?
The InChIKey is GZFGQKHJXBEJBC-TVAJUFNWSA-N. The full InChI is InChI=1S/C28H31F2N3O/c1-4-21(5-2)18-32-20(3)33-13-10-23(11-14-33)19-34-28-26(29)16-25(17-27(28)30)24-8-6-7-22(15-24)9-12-31/h4,6-8,15-18,23H,1,5,9-11,13-14,19H2,2-3H3/b21-18+,32-20+.
What are the key properties of 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile?
2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile has a molecular weight of 463.57 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[1-[N-[(1Z)-2-ethylbuta-1,3-dienyl]-C-methylcarbonimidoyl]piperidin-4-yl]methoxy]-3,5-difluorophenyl]phenyl]acetonitrile is sourced from PubChem (CID 143925070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).