1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine

C35H44FN5O — CID 123549589

IUPAC1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine
SMILESCCCOCCC(C)c1ncccc1CN1CCCC(C(C=C(C)c2ncccn2)=C/C(=N/C)c2ccc(F)cc2)C1
InChIInChI=1S/C35H44FN5O/c1-5-20-42-21-15-26(2)34-30(9-6-16-38-34)25-41-19-7-10-29(24-41)31(22-27(3)35-39-17-8-18-40-35)23-33(37-4)28-11-13-32(36)14-12-28/h6,8-9,11-14,16-18,22-23,26,29H,5,7,10,15,19-21,24-25H2,1-4H3/b27-22?,31-23?,37-33-
InChIKeyCGHBLQOEKJWAIA-HAYFVONOSA-N
MW569.77 g/mol
LogP7.29
Rot. Bonds13

About 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine

1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine (PubChem CID 123549589) has the molecular formula C35H44FN5O and a molecular weight of 569.77 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine
PubChem CID123549589
Molecular FormulaC35H44FN5O
Molecular Weight569.77 g/mol
Exact Mass569.35
IUPAC Name1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine
SMILESCCCOCCC(C)c1ncccc1CN1CCCC(C(C=C(C)c2ncccn2)=C/C(=N/C)c2ccc(F)cc2)C1
InChIInChI=1S/C35H44FN5O/c1-5-20-42-21-15-26(2)34-30(9-6-16-38-34)25-41-19-7-10-29(24-41)31(22-27(3)35-39-17-8-18-40-35)23-33(37-4)28-11-13-32(36)14-12-28/h6,8-9,11-14,16-18,22-23,26,29H,5,7,10,15,19-21,24-25H2,1-4H3/b27-22?,31-23?,37-33-
InChIKeyCGHBLQOEKJWAIA-HAYFVONOSA-N
XLogP7.29
TPSA63.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.77
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine?
The IUPAC name of 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine (CID 123549589) is 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine is CCCOCCC(C)c1ncccc1CN1CCCC(C(C=C(C)c2ncccn2)=C/C(=N/C)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine?
The InChIKey is CGHBLQOEKJWAIA-HAYFVONOSA-N. The full InChI is InChI=1S/C35H44FN5O/c1-5-20-42-21-15-26(2)34-30(9-6-16-38-34)25-41-19-7-10-29(24-41)31(22-27(3)35-39-17-8-18-40-35)23-33(37-4)28-11-13-32(36)14-12-28/h6,8-9,11-14,16-18,22-23,26,29H,5,7,10,15,19-21,24-25H2,1-4H3/b27-22?,31-23?,37-33-.
What are the key properties of 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine?
1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine has a molecular weight of 569.77 g/mol, XLogP of 7.29, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methyl-3-[1-[[2-(4-propoxybutan-2-yl)-3-pyridinyl]methyl]piperidin-3-yl]-5-pyrimidin-2-ylhexa-2,4-dien-1-imine is sourced from PubChem (CID 123549589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).