cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide

C22H21Cl2FN2O2 — CID 34306428

IUPACcis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](Nc1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C22H21Cl2FN2O2/c1-22(2)16(12-17(23)24)18(22)21(29)27-20(19(28)13-6-4-3-5-7-13)26-15-10-8-14(25)9-11-15/h3-12,16,18,20,26H,1-2H3,(H,27,29)/t16-,18+,20+/m0/s1
InChIKeyIFWQEPZBUQMECD-ILZDJORESA-N
MW435.33 g/mol
LogP5.15
Rot. Bonds7

About cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide

cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 34306428) has the molecular formula C22H21Cl2FN2O2 and a molecular weight of 435.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID34306428
Molecular FormulaC22H21Cl2FN2O2
Molecular Weight435.33 g/mol
Exact Mass434.10
IUPAC Namecis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](Nc1ccc(F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C22H21Cl2FN2O2/c1-22(2)16(12-17(23)24)18(22)21(29)27-20(19(28)13-6-4-3-5-7-13)26-15-10-8-14(25)9-11-15/h3-12,16,18,20,26H,1-2H3,(H,27,29)/t16-,18+,20+/m0/s1
InChIKeyIFWQEPZBUQMECD-ILZDJORESA-N
XLogP5.15
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 34306428) is cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](Nc1ccc(F)cc1)C(=O)c1ccccc1.
What is the InChIKey of cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is IFWQEPZBUQMECD-ILZDJORESA-N. The full InChI is InChI=1S/C22H21Cl2FN2O2/c1-22(2)16(12-17(23)24)18(22)21(29)27-20(19(28)13-6-4-3-5-7-13)26-15-10-8-14(25)9-11-15/h3-12,16,18,20,26H,1-2H3,(H,27,29)/t16-,18+,20+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide?
cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 435.33 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 34306428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).