3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide

C22H26F3N3O2 — CID 71513515

IUPAC3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide
SMILESCc1cccc(C(=O)NNCc2cccc(C(F)(F)F)c2)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H26F3N3O2/c1-14-7-5-10-17(19(14)27-18(29)12-21(2,3)4)20(30)28-26-13-15-8-6-9-16(11-15)22(23,24)25/h5-11,26H,12-13H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyJJJDISZTDBXACK-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.82
Rot. Bonds6

About 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide

3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide (PubChem CID 71513515) has the molecular formula C22H26F3N3O2 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide
PubChem CID71513515
Molecular FormulaC22H26F3N3O2
Molecular Weight421.46 g/mol
Exact Mass421.20
IUPAC Name3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide
SMILESCc1cccc(C(=O)NNCc2cccc(C(F)(F)F)c2)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H26F3N3O2/c1-14-7-5-10-17(19(14)27-18(29)12-21(2,3)4)20(30)28-26-13-15-8-6-9-16(11-15)22(23,24)25/h5-11,26H,12-13H2,1-4H3,(H,27,29)(H,28,30)
InChIKeyJJJDISZTDBXACK-UHFFFAOYSA-N
XLogP4.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[4-chloro-2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]-2,2-dimethylpropanamide
CID 71513735
N-(2,6-dimethylphenyl)-2-[(R)-[3-(trifluoromethyl)phenyl]methylsulfinyl]acetamide
CID 95169255
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
CID 46860424
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
2-chloro-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 66252816
N-(2,6-dimethylphenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 7598829
3,3-difluoro-N-(2-hydroxy-6-methylphenyl)butanamide
CID 154754567
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
N-[2,6-dimethyl-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-3,3-dimethylbutanamide
CID 44602992
N-(2-ethyl-6-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 86925930
N-(1-amino-2-methylpropan-2-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 119524236

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide (CID 71513515) is 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide is Cc1cccc(C(=O)NNCc2cccc(C(F)(F)F)c2)c1NC(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide?
The InChIKey is JJJDISZTDBXACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O2/c1-14-7-5-10-17(19(14)27-18(29)12-21(2,3)4)20(30)28-26-13-15-8-6-9-16(11-15)22(23,24)25/h5-11,26H,12-13H2,1-4H3,(H,27,29)(H,28,30).
What are the key properties of 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide?
3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide has a molecular weight of 421.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-methyl-6-[[[3-(trifluoromethyl)phenyl]methylamino]carbamoyl]phenyl]butanamide is sourced from PubChem (CID 71513515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).