3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide

C26H21Cl2F3N2O2 — CID 21031197

IUPAC3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
SMILESC=CCC(CN(CC(F)(F)F)C(=O)c1c(OC)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2F3N2O2/c1-3-6-18(16-9-10-21(27)22(28)12-16)14-33(15-26(29,30)31)25(34)23-20-8-5-4-7-17(20)11-19(13-32)24(23)35-2/h3-5,7-12,18H,1,6,14-15H2,2H3
InChIKeyLBCJCYFOPRJXKC-UHFFFAOYSA-N
MW521.37 g/mol
LogP7.39
Rot. Bonds8

About 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide

3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide (PubChem CID 21031197) has the molecular formula C26H21Cl2F3N2O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
PubChem CID21031197
Molecular FormulaC26H21Cl2F3N2O2
Molecular Weight521.37 g/mol
Exact Mass520.09
IUPAC Name3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide
SMILESC=CCC(CN(CC(F)(F)F)C(=O)c1c(OC)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H21Cl2F3N2O2/c1-3-6-18(16-9-10-21(27)22(28)12-16)14-33(15-26(29,30)31)25(34)23-20-8-5-4-7-17(20)11-19(13-32)24(23)35-2/h3-5,7-12,18H,1,6,14-15H2,2H3
InChIKeyLBCJCYFOPRJXKC-UHFFFAOYSA-N
XLogP7.39
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The IUPAC name of 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide (CID 21031197) is 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide is C=CCC(CN(CC(F)(F)F)C(=O)c1c(OC)c(C#N)cc2ccccc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
The InChIKey is LBCJCYFOPRJXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O2/c1-3-6-18(16-9-10-21(27)22(28)12-16)14-33(15-26(29,30)31)25(34)23-20-8-5-4-7-17(20)11-19(13-32)24(23)35-2/h3-5,7-12,18H,1,6,14-15H2,2H3.
What are the key properties of 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide?
3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide has a molecular weight of 521.37 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(3,4-dichlorophenyl)pent-4-enyl]-2-methoxy-N-(2,2,2-trifluoroethyl)naphthalene-1-carboxamide is sourced from PubChem (CID 21031197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).