2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide

C25H21Cl2F4N3O4 — CID 123768066

IUPAC2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide
SMILESCOCCN(C)C(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3Cl)c(OCC(F)(F)F)c2)c1
InChIInChI=1S/C25H21Cl2F4N3O4/c1-34(8-9-37-2)24(36)14-6-7-17(26)16(10-14)15-11-20(38-13-25(29,30)31)22(32-12-15)33-23(35)21-18(27)4-3-5-19(21)28/h3-7,10-12H,8-9,13H2,1-2H3,(H,32,33,35)
InChIKeyXDVYZGZIAXGUEZ-UHFFFAOYSA-N
MW574.36 g/mol
LogP6.11
Rot. Bonds9

About 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide

2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide (PubChem CID 123768066) has the molecular formula C25H21Cl2F4N3O4 and a molecular weight of 574.36 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide
PubChem CID123768066
Molecular FormulaC25H21Cl2F4N3O4
Molecular Weight574.36 g/mol
Exact Mass573.08
IUPAC Name2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide
SMILESCOCCN(C)C(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3Cl)c(OCC(F)(F)F)c2)c1
InChIInChI=1S/C25H21Cl2F4N3O4/c1-34(8-9-37-2)24(36)14-6-7-17(26)16(10-14)15-11-20(38-13-25(29,30)31)22(32-12-15)33-23(35)21-18(27)4-3-5-19(21)28/h3-7,10-12H,8-9,13H2,1-2H3,(H,32,33,35)
InChIKeyXDVYZGZIAXGUEZ-UHFFFAOYSA-N
XLogP6.11
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide?
The IUPAC name of 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide (CID 123768066) is 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide is COCCN(C)C(=O)c1ccc(Cl)c(-c2cnc(NC(=O)c3c(F)cccc3Cl)c(OCC(F)(F)F)c2)c1.
What is the InChIKey of 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide?
The InChIKey is XDVYZGZIAXGUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F4N3O4/c1-34(8-9-37-2)24(36)14-6-7-17(26)16(10-14)15-11-20(38-13-25(29,30)31)22(32-12-15)33-23(35)21-18(27)4-3-5-19(21)28/h3-7,10-12H,8-9,13H2,1-2H3,(H,32,33,35).
What are the key properties of 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide?
2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide has a molecular weight of 574.36 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluorobenzamide is sourced from PubChem (CID 123768066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).