N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide

C24H21Cl2FN2O3 — CID 90077969

IUPACN-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCC(C)Oc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C24H21Cl2FN2O3/c1-13(2)32-21-12-14(16-11-15(23(28)30)7-9-17(16)25)8-10-20(21)29(3)24(31)22-18(26)5-4-6-19(22)27/h4-13H,1-3H3,(H2,28,30)
InChIKeyTUPUAXJTFGCKDX-UHFFFAOYSA-N
MW475.35 g/mol
LogP5.96
Rot. Bonds6

About N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide

N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 90077969) has the molecular formula C24H21Cl2FN2O3 and a molecular weight of 475.35 g/mol. Its IUPAC name is N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID90077969
Molecular FormulaC24H21Cl2FN2O3
Molecular Weight475.35 g/mol
Exact Mass474.09
IUPAC NameN-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCC(C)Oc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C24H21Cl2FN2O3/c1-13(2)32-21-12-14(16-11-15(23(28)30)7-9-17(16)25)8-10-20(21)29(3)24(31)22-18(26)5-4-6-19(22)27/h4-13H,1-3H3,(H2,28,30)
InChIKeyTUPUAXJTFGCKDX-UHFFFAOYSA-N
XLogP5.96
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.35
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 90077969) is N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide is CC(C)Oc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl.
What is the InChIKey of N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is TUPUAXJTFGCKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2FN2O3/c1-13(2)32-21-12-14(16-11-15(23(28)30)7-9-17(16)25)8-10-20(21)29(3)24(31)22-18(26)5-4-6-19(22)27/h4-13H,1-3H3,(H2,28,30).
What are the key properties of N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 475.35 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-carbamoyl-2-chlorophenyl)-2-propan-2-yloxyphenyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 90077969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).