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

C26H23Cl2F4N3O4 — CID 90078132

IUPAC2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(Cl)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(OCC(F)(F)F)c2)c1
InChIInChI=1S/C26H23Cl2F4N3O4/c1-34(9-10-38-3)24(36)15-7-8-18(27)17(11-15)16-12-21(39-14-26(30,31)32)23(33-13-16)35(2)25(37)22-19(28)5-4-6-20(22)29/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyNFROQMADTNUMSE-UHFFFAOYSA-N
MW588.39 g/mol
LogP6.13
Rot. Bonds9

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

2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide (PubChem CID 90078132) has the molecular formula C26H23Cl2F4N3O4 and a molecular weight of 588.39 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-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide
PubChem CID90078132
Molecular FormulaC26H23Cl2F4N3O4
Molecular Weight588.39 g/mol
Exact Mass587.10
IUPAC Name2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide
SMILESCOCCN(C)C(=O)c1ccc(Cl)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(OCC(F)(F)F)c2)c1
InChIInChI=1S/C26H23Cl2F4N3O4/c1-34(9-10-38-3)24(36)15-7-8-18(27)17(11-15)16-12-21(39-14-26(30,31)32)23(33-13-16)35(2)25(37)22-19(28)5-4-6-20(22)29/h4-8,11-13H,9-10,14H2,1-3H3
InChIKeyNFROQMADTNUMSE-UHFFFAOYSA-N
XLogP6.13
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.39
LogP ≤ 56.13
H-Bond Donors ≤ 50
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-fluoro-N-methylbenzamide?
The IUPAC name of 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide (CID 90078132) is 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide.
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-fluoro-N-methylbenzamide?
The canonical SMILES for 2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide is COCCN(C)C(=O)c1ccc(Cl)c(-c2cnc(N(C)C(=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-fluoro-N-methylbenzamide?
The InChIKey is NFROQMADTNUMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F4N3O4/c1-34(9-10-38-3)24(36)15-7-8-18(27)17(11-15)16-12-21(39-14-26(30,31)32)23(33-13-16)35(2)25(37)22-19(28)5-4-6-20(22)29/h4-8,11-13H,9-10,14H2,1-3H3.
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-fluoro-N-methylbenzamide?
2-chloro-N-[5-[2-chloro-5-[2-methoxyethyl(methyl)carbamoyl]phenyl]-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-6-fluoro-N-methylbenzamide has a molecular weight of 588.39 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 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-fluoro-N-methylbenzamide is sourced from PubChem (CID 90078132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).