N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

C22H17ClFNO3 — CID 71174100

IUPACN-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-c2cccc(Cl)c2)ccc1F)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C22H17ClFNO3/c23-16-3-1-2-13(10-16)14-4-6-17(24)18(11-14)25-21(28)22(8-9-22)15-5-7-19(26)20(27)12-15/h1-7,10-12,26-27H,8-9H2,(H,25,28)
InChIKeyIIZFQJXLCVUUOS-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.23
Rot. Bonds4

About N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide

N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (PubChem CID 71174100) has the molecular formula C22H17ClFNO3 and a molecular weight of 397.83 g/mol. Its IUPAC name is N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
PubChem CID71174100
Molecular FormulaC22H17ClFNO3
Molecular Weight397.83 g/mol
Exact Mass397.09
IUPAC NameN-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
SMILESO=C(Nc1cc(-c2cccc(Cl)c2)ccc1F)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C22H17ClFNO3/c23-16-3-1-2-13(10-16)14-4-6-17(24)18(11-14)25-21(28)22(8-9-22)15-5-7-19(26)20(27)12-15/h1-7,10-12,26-27H,8-9H2,(H,25,28)
InChIKeyIIZFQJXLCVUUOS-UHFFFAOYSA-N
XLogP5.23
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174408
N-[4-(3-chlorophenyl)-3-(trifluoromethyl)phenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 71174092
CID 59206260
CID 59206260
N-(5-chloro-2-fluorophenyl)-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 134022500
N-(2-tert-butyl-6-fluoro-1H-indol-5-yl)-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide
CID 70890563
N-(4-chloro-2-fluorophenyl)-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 134002638
CID 59206942
CID 59206942
1-(4-chlorophenyl)-N-(2,3,4-trifluorophenyl)cyclopropane-1-carboxamide
CID 26357521
N-(4-chloro-2-methylphenyl)-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 7914599
1-(3-bromophenyl)-N-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 134062088
1-(4-chlorophenyl)-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 113198387
N-(4-chloro-2-methylphenyl)-1-(3-fluorophenyl)cyclobutane-1-carboxamide
CID 52559237

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide (CID 71174100) is N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is O=C(Nc1cc(-c2cccc(Cl)c2)ccc1F)C1(c2ccc(O)c(O)c2)CC1.
What is the InChIKey of N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is IIZFQJXLCVUUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFNO3/c23-16-3-1-2-13(10-16)14-4-6-17(24)18(11-14)25-21(28)22(8-9-22)15-5-7-19(26)20(27)12-15/h1-7,10-12,26-27H,8-9H2,(H,25,28).
What are the key properties of N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide?
N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 397.83 g/mol, XLogP of 5.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-chlorophenyl)-2-fluorophenyl]-1-(3,4-dihydroxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71174100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).