1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine

C33H37FN4 — CID 177143197

IUPAC1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine
SMILESC=C(C)/N=C(\c1ccccc1C)c1ccc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C
InChIInChI=1S/C33H37FN4/c1-22(2)35-32(28-11-7-6-10-23(28)3)29-15-14-26(20-24(29)4)21-37-18-16-27(17-19-37)33-36-30-12-8-9-13-31(30)38(33)25(5)34/h6-15,20,25,27H,1,16-19,21H2,2-5H3/b35-32+
InChIKeyUHIRTNLTSOVEFA-LVYIWIAJSA-N
MW508.69 g/mol
LogP7.89
Rot. Bonds7

About 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine

1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine (PubChem CID 177143197) has the molecular formula C33H37FN4 and a molecular weight of 508.69 g/mol. Its IUPAC name is 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine.

Molecular Properties

Compound Name1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine
PubChem CID177143197
Molecular FormulaC33H37FN4
Molecular Weight508.69 g/mol
Exact Mass508.30
IUPAC Name1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine
SMILESC=C(C)/N=C(\c1ccccc1C)c1ccc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C
InChIInChI=1S/C33H37FN4/c1-22(2)35-32(28-11-7-6-10-23(28)3)29-15-14-26(20-24(29)4)21-37-18-16-27(17-19-37)33-36-30-12-8-9-13-31(30)38(33)25(5)34/h6-15,20,25,27H,1,16-19,21H2,2-5H3/b35-32+
InChIKeyUHIRTNLTSOVEFA-LVYIWIAJSA-N
XLogP7.89
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.69
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?
The IUPAC name of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine (CID 177143197) is 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine.
What is the SMILES notation for 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?
The canonical SMILES for 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine is C=C(C)/N=C(\c1ccccc1C)c1ccc(CN2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C.
What is the InChIKey of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?
The InChIKey is UHIRTNLTSOVEFA-LVYIWIAJSA-N. The full InChI is InChI=1S/C33H37FN4/c1-22(2)35-32(28-11-7-6-10-23(28)3)29-15-14-26(20-24(29)4)21-37-18-16-27(17-19-37)33-36-30-12-8-9-13-31(30)38(33)25(5)34/h6-15,20,25,27H,1,16-19,21H2,2-5H3/b35-32+.
What are the key properties of 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine?
1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine has a molecular weight of 508.69 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methyl]-2-methylphenyl]-1-(2-methylphenyl)-N-prop-1-en-2-ylmethanimine is sourced from PubChem (CID 177143197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).