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

C22H15Cl2F4N3O3 — CID 90021191

IUPACN-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIInChI=1S/C22H15Cl2F4N3O3/c1-31(21(33)18-15(24)3-2-4-16(18)25)20-17(34-10-22(26,27)28)8-12(9-30-20)13-7-11(19(29)32)5-6-14(13)23/h2-9H,10H2,1H3,(H2,29,32)
InChIKeyLQCBFNJADLRCSO-UHFFFAOYSA-N
MW516.28 g/mol
LogP5.51
Rot. Bonds6

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

N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide (PubChem CID 90021191) has the molecular formula C22H15Cl2F4N3O3 and a molecular weight of 516.28 g/mol. Its IUPAC name is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
PubChem CID90021191
Molecular FormulaC22H15Cl2F4N3O3
Molecular Weight516.28 g/mol
Exact Mass515.04
IUPAC NameN-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIInChI=1S/C22H15Cl2F4N3O3/c1-31(21(33)18-15(24)3-2-4-16(18)25)20-17(34-10-22(26,27)28)8-12(9-30-20)13-7-11(19(29)32)5-6-14(13)23/h2-9H,10H2,1H3,(H2,29,32)
InChIKeyLQCBFNJADLRCSO-UHFFFAOYSA-N
XLogP5.51
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.28
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

{4-[6-Amino-5-(2,6-dichloro-benzyloxy)-pyridin-3-yl]-phenyl)[(2R)-2-pyrrolidin-1-ylmethyl-pyrrolidin-1-yl]-methanone
CID 10392099
4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 21110871
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 21110879
[4-[6-amino-5-[1-(2-chloro-3,6-difluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 21110914
[4-[6-Amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 21111219
[4-[6-amino-5-[(2,4-dichlorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576377
[4-[6-amino-5-[(2-chloro-3,6-difluorophenyl)methoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576601
[4-[6-amino-5-[1-(2,6-dichlorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576602
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 54576603
N-[5-(5-carbamoyl-2-chlorophenyl)-3-(cyclobutylmethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide
CID 90078179
US20230348426, Example 39
CID 169319132
US20230348426, Example 43
CID 169319472

Frequently Asked Questions

What is the IUPAC name of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The IUPAC name of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide (CID 90021191) is N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The canonical SMILES for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide is CN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F.
What is the InChIKey of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
The InChIKey is LQCBFNJADLRCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F4N3O3/c1-31(21(33)18-15(24)3-2-4-16(18)25)20-17(34-10-22(26,27)28)8-12(9-30-20)13-7-11(19(29)32)5-6-14(13)23/h2-9H,10H2,1H3,(H2,29,32).
What are the key properties of N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide?
N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide has a molecular weight of 516.28 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5-carbamoyl-2-chlorophenyl)-3-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-chloro-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 90021191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).