3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

C22H20ClF3N4O3 — CID 170087553

IUPAC3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(NCc1nc2cc(F)c(F)cc2[nH]1)C12CC(NC(O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C22H20ClF3N4O3/c23-12-2-1-11(3-13(12)24)33-7-19(31)30-22-8-21(9-22,10-22)20(32)27-6-18-28-16-4-14(25)15(26)5-17(16)29-18/h1-5,19,30-31H,6-10H2,(H,27,32)(H,28,29)
InChIKeyKMRJJVADXNHIFB-UHFFFAOYSA-N
MW480.87 g/mol
LogP3.16
Rot. Bonds8

About 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide

3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 170087553) has the molecular formula C22H20ClF3N4O3 and a molecular weight of 480.87 g/mol. Its IUPAC name is 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
PubChem CID170087553
Molecular FormulaC22H20ClF3N4O3
Molecular Weight480.87 g/mol
Exact Mass480.12
IUPAC Name3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
SMILESO=C(NCc1nc2cc(F)c(F)cc2[nH]1)C12CC(NC(O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C22H20ClF3N4O3/c23-12-2-1-11(3-13(12)24)33-7-19(31)30-22-8-21(9-22,10-22)20(32)27-6-18-28-16-4-14(25)15(26)5-17(16)29-18/h1-5,19,30-31H,6-10H2,(H,27,32)(H,28,29)
InChIKeyKMRJJVADXNHIFB-UHFFFAOYSA-N
XLogP3.16
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.87
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 166896085
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(2,5-dimethylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 138736192
2-[(4-chlorophenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 60979188
4-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-2-hydroxy-N-[(4-methylpiperidin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 167012540
1-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]cyclohexane-1-carboxamide
CID 119885393
ethyl 2-[[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 154698454
2-(4-chloro-3-fluorophenoxy)-N-[3-[[[2-(difluoromethyl)cyclopropanecarbonyl]amino]carbamoyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 151360716
3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[1-(4-methylphenyl)propan-2-yl]bicyclo[1.1.1]pentane-1-carboxamide
CID 157445836
2-[(4-ethylphenoxy)methyl]-5,6-difluoro-1H-benzimidazole
CID 82144371
N-[2-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 59018410
N-[2-(7aH-indol-3-yl)ethyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide
CID 163466305
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The IUPAC name of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 170087553) is 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide.
What is the SMILES notation for 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The canonical SMILES for 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is O=C(NCc1nc2cc(F)c(F)cc2[nH]1)C12CC(NC(O)COc3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
The InChIKey is KMRJJVADXNHIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N4O3/c23-12-2-1-11(3-13(12)24)33-7-19(31)30-22-8-21(9-22,10-22)20(32)27-6-18-28-16-4-14(25)15(26)5-17(16)29-18/h1-5,19,30-31H,6-10H2,(H,27,32)(H,28,29).
What are the key properties of 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide?
3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 480.87 g/mol, XLogP of 3.16, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chloro-3-fluorophenoxy)-1-hydroxyethyl]amino]-N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 170087553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).