N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide

C24H21Cl2FN2O2 — CID 90078107

IUPACN-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide
SMILESCCc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(CC)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C24H21Cl2FN2O2/c1-3-14-12-15(17-13-16(23(28)30)8-10-18(17)25)9-11-21(14)29(4-2)24(31)22-19(26)6-5-7-20(22)27/h5-13H,3-4H2,1-2H3,(H2,28,30)
InChIKeyTVBOKVFRZKWJIF-UHFFFAOYSA-N
MW459.35 g/mol
LogP6.13
Rot. Bonds6

About N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide

N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide (PubChem CID 90078107) has the molecular formula C24H21Cl2FN2O2 and a molecular weight of 459.35 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide
PubChem CID90078107
Molecular FormulaC24H21Cl2FN2O2
Molecular Weight459.35 g/mol
Exact Mass458.10
IUPAC NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide
SMILESCCc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(CC)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C24H21Cl2FN2O2/c1-3-14-12-15(17-13-16(23(28)30)8-10-18(17)25)9-11-21(14)29(4-2)24(31)22-19(26)6-5-7-20(22)27/h5-13H,3-4H2,1-2H3,(H2,28,30)
InChIKeyTVBOKVFRZKWJIF-UHFFFAOYSA-N
XLogP6.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide?
The IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide (CID 90078107) is N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide.
What is the SMILES notation for N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide?
The canonical SMILES for N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide is CCc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(CC)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide?
The InChIKey is TVBOKVFRZKWJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O2/c1-3-14-12-15(17-13-16(23(28)30)8-10-18(17)25)9-11-21(14)29(4-2)24(31)22-19(26)6-5-7-20(22)27/h5-13H,3-4H2,1-2H3,(H2,28,30).
What are the key properties of N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide?
N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide has a molecular weight of 459.35 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-carbamoyl-2-chlorophenyl)-2-ethylphenyl]-2-chloro-N-ethyl-6-fluorobenzamide is sourced from PubChem (CID 90078107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).