3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide

C21H22Cl2F3N3O2 — CID 71513735

IUPAC3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1cc(Cl)cc(C(=O)NNCc2cccc(C(F)(F)F)c2)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C21H22Cl2F3N3O2/c1-12-7-15(23)9-16(17(12)28-19(31)20(2,3)11-22)18(30)29-27-10-13-5-4-6-14(8-13)21(24,25)26/h4-9,27H,10-11H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyGQHCLAFUCHOPCH-UHFFFAOYSA-N
MW476.33 g/mol
LogP5.31
Rot. Bonds7

About 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide

3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide (PubChem CID 71513735) has the molecular formula C21H22Cl2F3N3O2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide
PubChem CID71513735
Molecular FormulaC21H22Cl2F3N3O2
Molecular Weight476.33 g/mol
Exact Mass475.10
IUPAC Name3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide
SMILESCc1cc(Cl)cc(C(=O)NNCc2cccc(C(F)(F)F)c2)c1NC(=O)C(C)(C)CCl
InChIInChI=1S/C21H22Cl2F3N3O2/c1-12-7-15(23)9-16(17(12)28-19(31)20(2,3)11-22)18(30)29-27-10-13-5-4-6-14(8-13)21(24,25)26/h4-9,27H,10-11H2,1-3H3,(H,28,31)(H,29,30)
InChIKeyGQHCLAFUCHOPCH-UHFFFAOYSA-N
XLogP5.31
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.33
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide
CID 71513515
3-chloro-2,2-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]propanamide
CID 10150798
N-[4-chloro-2-[[(2,4-dichlorophenyl)methylamino]carbamoyl]-6-methylphenyl]-3,3-dimethylbutanamide
CID 71513516
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
2-chloro-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 66252816
1-(5-chloro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966354
4-bromo-2,6-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 29016762
2-amino-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 61265568
3-chloro-5-fluoro-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 107363874
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
3-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]propanamide
CID 63680580
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide (CID 71513735) is 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide is Cc1cc(Cl)cc(C(=O)NNCc2cccc(C(F)(F)F)c2)c1NC(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is GQHCLAFUCHOPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O2/c1-12-7-15(23)9-16(17(12)28-19(31)20(2,3)11-22)18(30)29-27-10-13-5-4-6-14(8-13)21(24,25)26/h4-9,27H,10-11H2,1-3H3,(H,28,31)(H,29,30).
What are the key properties of 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide?
3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 476.33 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 71513735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).