1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C44H47Cl2FN4O3 — CID 15542873

IUPAC1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C44H47Cl2FN4O3/c1-30(2)54-36-8-5-7-32(25-36)26-41(52)50-21-6-19-44(29-50,34-13-16-37(45)38(46)27-34)20-24-49-22-17-33(18-23-49)42(53)43-48-39-9-3-4-10-40(39)51(43)28-31-11-14-35(47)15-12-31/h3-5,7-16,25,27,30,33H,6,17-24,26,28-29H2,1-2H3
InChIKeyNGNTVUZXGVROKS-UHFFFAOYSA-N
MW769.79 g/mol
LogP9.41
Rot. Bonds12

About 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 15542873) has the molecular formula C44H47Cl2FN4O3 and a molecular weight of 769.79 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
PubChem CID15542873
Molecular FormulaC44H47Cl2FN4O3
Molecular Weight769.79 g/mol
Exact Mass768.30
IUPAC Name1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
SMILESCC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIInChI=1S/C44H47Cl2FN4O3/c1-30(2)54-36-8-5-7-32(25-36)26-41(52)50-21-6-19-44(29-50,34-13-16-37(45)38(46)27-34)20-24-49-22-17-33(18-23-49)42(53)43-48-39-9-3-4-10-40(39)51(43)28-31-11-14-35(47)15-12-31/h3-5,7-16,25,27,30,33H,6,17-24,26,28-29H2,1-2H3
InChIKeyNGNTVUZXGVROKS-UHFFFAOYSA-N
XLogP9.41
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.79
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 15542873) is 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
The InChIKey is NGNTVUZXGVROKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47Cl2FN4O3/c1-30(2)54-36-8-5-7-32(25-36)26-41(52)50-21-6-19-44(29-50,34-13-16-37(45)38(46)27-34)20-24-49-22-17-33(18-23-49)42(53)43-48-39-9-3-4-10-40(39)51(43)28-31-11-14-35(47)15-12-31/h3-5,7-16,25,27,30,33H,6,17-24,26,28-29H2,1-2H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?
1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 769.79 g/mol, XLogP of 9.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-3-[2-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 15542873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).