1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine

C33H31ClFN5O2 — CID 90413338

IUPAC1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6ccc7c(c6)OCO7)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C33H31ClFN5O2/c34-28-17-37-33(39-26-8-6-25(7-9-26)36-16-21-4-11-31-32(13-21)42-20-41-31)15-27(28)23-5-10-29-30(14-23)40(19-38-29)18-22-2-1-3-24(35)12-22/h1-5,10-15,17,19,25-26,36H,6-9,16,18,20H2,(H,37,39)
InChIKeyIPASABBKBAKDRT-UHFFFAOYSA-N
MW584.10 g/mol
LogP7.18
Rot. Bonds8

About 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine

1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine (PubChem CID 90413338) has the molecular formula C33H31ClFN5O2 and a molecular weight of 584.10 g/mol. Its IUPAC name is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine
PubChem CID90413338
Molecular FormulaC33H31ClFN5O2
Molecular Weight584.10 g/mol
Exact Mass583.22
IUPAC Name1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6ccc7c(c6)OCO7)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C33H31ClFN5O2/c34-28-17-37-33(39-26-8-6-25(7-9-26)36-16-21-4-11-31-32(13-21)42-20-41-31)15-27(28)23-5-10-29-30(14-23)40(19-38-29)18-22-2-1-3-24(35)12-22/h1-5,10-15,17,19,25-26,36H,6-9,16,18,20H2,(H,37,39)
InChIKeyIPASABBKBAKDRT-UHFFFAOYSA-N
XLogP7.18
TPSA73.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.10
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine (CID 90413338) is 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine is Fc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6ccc7c(c6)OCO7)CC5)ncc4Cl)cc32)c1.
What is the InChIKey of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
The InChIKey is IPASABBKBAKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFN5O2/c34-28-17-37-33(39-26-8-6-25(7-9-26)36-16-21-4-11-31-32(13-21)42-20-41-31)15-27(28)23-5-10-29-30(14-23)40(19-38-29)18-22-2-1-3-24(35)12-22/h1-5,10-15,17,19,25-26,36H,6-9,16,18,20H2,(H,37,39).
What are the key properties of 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine?
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine has a molecular weight of 584.10 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 90413338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).