3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate

C15H19ClF3N3O3 — CID 68743031

IUPAC3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H19ClF3N3O3/c1-22(2,3)8-10(7-13(23)24)20-14(25)21-12-6-9(15(17,18)19)4-5-11(12)16/h4-6,10H,7-8H2,1-3H3,(H2-,20,21,23,24,25)
InChIKeyPRHYGPVVQPVBNZ-UHFFFAOYSA-N
MW381.78 g/mol
LogP1.70
Rot. Bonds6

About 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate

3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate (PubChem CID 68743031) has the molecular formula C15H19ClF3N3O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate
PubChem CID68743031
Molecular FormulaC15H19ClF3N3O3
Molecular Weight381.78 g/mol
Exact Mass381.11
IUPAC Name3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate
SMILESC[N+](C)(C)CC(CC(=O)[O-])NC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C15H19ClF3N3O3/c1-22(2,3)8-10(7-13(23)24)20-14(25)21-12-6-9(15(17,18)19)4-5-11(12)16/h4-6,10H,7-8H2,1-3H3,(H2-,20,21,23,24,25)
InChIKeyPRHYGPVVQPVBNZ-UHFFFAOYSA-N
XLogP1.70
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-hydroxypropanoic acid
CID 80756053
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]acetate
CID 7407565
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
1-[1-(4-bromophenyl)ethyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 3379513
1-[1-(4-butan-2-ylphenyl)propyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087769
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] (2R)-2-(carbamoylamino)propanoate
CID 2367757
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(carbamoylamino)propanoate
CID 3655422
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
2,3-dibromo-N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]propanamide
CID 21423298
2-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 65225734

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate (CID 68743031) is 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate is C[N+](C)(C)CC(CC(=O)[O-])NC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate?
The InChIKey is PRHYGPVVQPVBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3O3/c1-22(2,3)8-10(7-13(23)24)20-14(25)21-12-6-9(15(17,18)19)4-5-11(12)16/h4-6,10H,7-8H2,1-3H3,(H2-,20,21,23,24,25).
What are the key properties of 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate?
3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate has a molecular weight of 381.78 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 68743031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).