4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid

C16H22F3N3O3 — CID 122074518

IUPAC4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C16H22F3N3O3/c1-15(2,8-7-13(23)24)21-14(25)20-11-9-10(16(17,18)19)5-6-12(11)22(3)4/h5-6,9H,7-8H2,1-4H3,(H,23,24)(H2,20,21,25)
InChIKeyOZLBCLYTGZYDRM-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.54
Rot. Bonds6

About 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid

4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122074518) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122074518
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid
SMILESCN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C16H22F3N3O3/c1-15(2,8-7-13(23)24)21-14(25)20-11-9-10(16(17,18)19)5-6-12(11)22(3)4/h5-6,9H,7-8H2,1-4H3,(H,23,24)(H2,20,21,25)
InChIKeyOZLBCLYTGZYDRM-UHFFFAOYSA-N
XLogP3.54
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]urea
CID 78786564
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 112766856
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3-hydroxybutyl)urea
CID 111336804
2-amino-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]pentanamide
CID 119832122
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-(3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 75434254
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 78778889
4-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82766558
4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
4-[(5-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122088492
4-methyl-4-[[5-methyl-2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]pentanoic acid
CID 122085105
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 78875043

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid (CID 122074518) is 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid is CN(C)c1ccc(C(F)(F)F)cc1NC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is OZLBCLYTGZYDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-15(2,8-7-13(23)24)21-14(25)20-11-9-10(16(17,18)19)5-6-12(11)22(3)4/h5-6,9H,7-8H2,1-4H3,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid?
4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 361.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122074518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).