1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide

C24H26Cl2F2N2O3 — CID 166627661

IUPAC1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(N(C(=O)CCl)C2(C(=O)NCCc3ccccc3)CCC(F)(F)CC2)cc1Cl
InChIInChI=1S/C24H26Cl2F2N2O3/c1-33-20-8-7-18(15-19(20)26)30(21(31)16-25)23(10-12-24(27,28)13-11-23)22(32)29-14-9-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3,(H,29,32)
InChIKeySNHSVXOWKDUMSG-UHFFFAOYSA-N
MW499.39 g/mol
LogP5.23
Rot. Bonds8

About 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide

1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide (PubChem CID 166627661) has the molecular formula C24H26Cl2F2N2O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
PubChem CID166627661
Molecular FormulaC24H26Cl2F2N2O3
Molecular Weight499.39 g/mol
Exact Mass498.13
IUPAC Name1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(N(C(=O)CCl)C2(C(=O)NCCc3ccccc3)CCC(F)(F)CC2)cc1Cl
InChIInChI=1S/C24H26Cl2F2N2O3/c1-33-20-8-7-18(15-19(20)26)30(21(31)16-25)23(10-12-24(27,28)13-11-23)22(32)29-14-9-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3,(H,29,32)
InChIKeySNHSVXOWKDUMSG-UHFFFAOYSA-N
XLogP5.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide (CID 166627661) is 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide is COc1ccc(N(C(=O)CCl)C2(C(=O)NCCc3ccccc3)CCC(F)(F)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide?
The InChIKey is SNHSVXOWKDUMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F2N2O3/c1-33-20-8-7-18(15-19(20)26)30(21(31)16-25)23(10-12-24(27,28)13-11-23)22(32)29-14-9-17-5-3-2-4-6-17/h2-8,15H,9-14,16H2,1H3,(H,29,32).
What are the key properties of 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide?
1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide has a molecular weight of 499.39 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-N-(2-chloroacetyl)-4-methoxyanilino)-4,4-difluoro-N-(2-phenylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 166627661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).