2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide

C22H13ClF7N3O2 — CID 121264584

IUPAC2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)c2c(F)cccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13ClF7N3O2/c23-15-5-2-6-16(24)18(15)19(34)33-17-8-7-13(10-14(17)22(28,29)30)32-20(35)31-12-4-1-3-11(9-12)21(25,26)27/h1-10H,(H,33,34)(H2,31,32,35)
InChIKeyAFAYJSWGVFEGNG-UHFFFAOYSA-N
MW519.80 g/mol
LogP7.41
Rot. Bonds4

About 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide

2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide (PubChem CID 121264584) has the molecular formula C22H13ClF7N3O2 and a molecular weight of 519.80 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
PubChem CID121264584
Molecular FormulaC22H13ClF7N3O2
Molecular Weight519.80 g/mol
Exact Mass519.06
IUPAC Name2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)c2c(F)cccc2Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H13ClF7N3O2/c23-15-5-2-6-16(24)18(15)19(34)33-17-8-7-13(10-14(17)22(28,29)30)32-20(35)31-12-4-1-3-11(9-12)21(25,26)27/h1-10H,(H,33,34)(H2,31,32,35)
InChIKeyAFAYJSWGVFEGNG-UHFFFAOYSA-N
XLogP7.41
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.80
LogP ≤ 57.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264507
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
2,4-difluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264509
3-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]pyridine-4-carboxamide
CID 121264530
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 139070486
N-[3,5-bis(trifluoromethyl)phenyl]-2,6-dichlorobenzamide
CID 134094337
2,6-difluoro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 26289494
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
2,4-difluoro-N-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 121264564

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide (CID 121264584) is 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(NC(=O)c2c(F)cccc2Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide?
The InChIKey is AFAYJSWGVFEGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF7N3O2/c23-15-5-2-6-16(24)18(15)19(34)33-17-8-7-13(10-14(17)22(28,29)30)32-20(35)31-12-4-1-3-11(9-12)21(25,26)27/h1-10H,(H,33,34)(H2,31,32,35).
What are the key properties of 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide?
2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide has a molecular weight of 519.80 g/mol, XLogP of 7.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide is sourced from PubChem (CID 121264584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).