2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid

C23H34ClF3N2O3S — CID 118535135

IUPAC2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H34ClF3N2O3S/c24-20-13-12-18(16-19(20)23(25,26)27)29-22(32)28-14-10-8-6-4-2-1-3-5-7-9-11-15-33-17-21(30)31/h12-13,16H,1-11,14-15,17H2,(H,30,31)(H2,28,29,32)
InChIKeyMGUUIOVTSPPALJ-UHFFFAOYSA-N
MW511.05 g/mol
LogP7.59
Rot. Bonds17

About 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid

2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid (PubChem CID 118535135) has the molecular formula C23H34ClF3N2O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid
PubChem CID118535135
Molecular FormulaC23H34ClF3N2O3S
Molecular Weight511.05 g/mol
Exact Mass510.19
IUPAC Name2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid
SMILESO=C(O)CSCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C23H34ClF3N2O3S/c24-20-13-12-18(16-19(20)23(25,26)27)29-22(32)28-14-10-8-6-4-2-1-3-5-7-9-11-15-33-17-21(30)31/h12-13,16H,1-11,14-15,17H2,(H,30,31)(H2,28,29,32)
InChIKeyMGUUIOVTSPPALJ-UHFFFAOYSA-N
XLogP7.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.05
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(4-acetamidophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]pentyl]phenyl]acetamide
CID 162652621
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(3,4-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)carbamoylamino]butyl]urea
CID 15270622
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
5-[(3,4-dichlorophenyl)carbamoylamino]pentanoic acid
CID 4083960
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880195
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyridin-3-ylethyl)urea
CID 3818400
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-N-cyclopropylacetamide
CID 84515951

Frequently Asked Questions

What is the IUPAC name of 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid?
The IUPAC name of 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid (CID 118535135) is 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid.
What is the SMILES notation for 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid?
The canonical SMILES for 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid is O=C(O)CSCCCCCCCCCCCCCNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid?
The InChIKey is MGUUIOVTSPPALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClF3N2O3S/c24-20-13-12-18(16-19(20)23(25,26)27)29-22(32)28-14-10-8-6-4-2-1-3-5-7-9-11-15-33-17-21(30)31/h12-13,16H,1-11,14-15,17H2,(H,30,31)(H2,28,29,32).
What are the key properties of 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid?
2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid has a molecular weight of 511.05 g/mol, XLogP of 7.59, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]tridecylsulfanyl]acetic acid is sourced from PubChem (CID 118535135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).