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

C31H30ClFN6 — CID 90412353

IUPAC4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6cccnc6)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C31H30ClFN6/c32-28-18-36-31(38-26-9-7-25(8-10-26)35-17-22-4-2-12-34-16-22)15-27(28)23-6-11-29-30(14-23)39(20-37-29)19-21-3-1-5-24(33)13-21/h1-6,11-16,18,20,25-26,35H,7-10,17,19H2,(H,36,38)
InChIKeySXPLEPVGURNMBT-UHFFFAOYSA-N
MW541.07 g/mol
LogP6.85
Rot. Bonds8

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

4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine (PubChem CID 90412353) has the molecular formula C31H30ClFN6 and a molecular weight of 541.07 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
PubChem CID90412353
Molecular FormulaC31H30ClFN6
Molecular Weight541.07 g/mol
Exact Mass540.22
IUPAC Name4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine
SMILESFc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6cccnc6)CC5)ncc4Cl)cc32)c1
InChIInChI=1S/C31H30ClFN6/c32-28-18-36-31(38-26-9-7-25(8-10-26)35-17-22-4-2-12-34-16-22)15-27(28)23-6-11-29-30(14-23)39(20-37-29)19-21-3-1-5-24(33)13-21/h1-6,11-16,18,20,25-26,35H,7-10,17,19H2,(H,36,38)
InChIKeySXPLEPVGURNMBT-UHFFFAOYSA-N
XLogP6.85
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.07
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine (CID 90412353) is 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine is Fc1cccc(Cn2cnc3ccc(-c4cc(NC5CCC(NCc6cccnc6)CC5)ncc4Cl)cc32)c1.
What is the InChIKey of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine?
The InChIKey is SXPLEPVGURNMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6/c32-28-18-36-31(38-26-9-7-25(8-10-26)35-17-22-4-2-12-34-16-22)15-27(28)23-6-11-29-30(14-23)39(20-37-29)19-21-3-1-5-24(33)13-21/h1-6,11-16,18,20,25-26,35H,7-10,17,19H2,(H,36,38).
What are the key properties of 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine has a molecular weight of 541.07 g/mol, XLogP of 6.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 90412353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).