2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

C16H19ClF3N3O3 — CID 122073417

IUPAC2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C16H19ClF3N3O3/c1-2-23(8-14(24)25)11-6-10(7-11)21-15(26)22-13-5-9(16(18,19)20)3-4-12(13)17/h3-5,10-11H,2,6-8H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeySWAVHGAZXJYVSF-UHFFFAOYSA-N
MW393.79 g/mol
LogP3.42
Rot. Bonds6

About 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122073417) has the molecular formula C16H19ClF3N3O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122073417
Molecular FormulaC16H19ClF3N3O3
Molecular Weight393.79 g/mol
Exact Mass393.11
IUPAC Name2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1
InChIInChI=1S/C16H19ClF3N3O3/c1-2-23(8-14(24)25)11-6-10(7-11)21-15(26)22-13-5-9(16(18,19)20)3-4-12(13)17/h3-5,10-11H,2,6-8H2,1H3,(H,24,25)(H2,21,22,26)
InChIKeySWAVHGAZXJYVSF-UHFFFAOYSA-N
XLogP3.42
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[(2-chloro-4-methylphenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073682
2-[ethyl-[3-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122077004
2-[[3-[(4-chlorophenyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073561
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[[3-[2-(4-chlorophenyl)propan-2-ylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025902
2-[ethyl-[3-[(2,3,5-trifluorophenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122094164
2-[[3-[[4-chloro-2-(difluoromethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122089950
2-[ethyl-[3-[(6-methyl-1,3-benzodioxol-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089238
2-[ethyl-[3-[(2-fluoro-3-methoxycarbonylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122095054
2-[[3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122085730
2-[[3-[[3-chloro-4-(2-methoxyethoxy)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122077416
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid (CID 122073417) is 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1.
What is the InChIKey of 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is SWAVHGAZXJYVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N3O3/c1-2-23(8-14(24)25)11-6-10(7-11)21-15(26)22-13-5-9(16(18,19)20)3-4-12(13)17/h3-5,10-11H,2,6-8H2,1H3,(H,24,25)(H2,21,22,26).
What are the key properties of 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 393.79 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122073417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).