1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid

C20H19ClF3NO4 — CID 171848827

IUPAC1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC2(C(F)(F)F)CC2)c(Cl)c1)C1(C(=O)O)CCCC1
InChIInChI=1S/C20H19ClF3NO4/c1-2-16(26)25(19(17(27)28)7-3-4-8-19)13-5-6-15(14(21)11-13)29-12-18(9-10-18)20(22,23)24/h1,5-6,11H,3-4,7-10,12H2,(H,27,28)
InChIKeyKLORPDVUUKGLIN-UHFFFAOYSA-N
MW429.82 g/mol
LogP4.42
Rot. Bonds6

About 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid

1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid (PubChem CID 171848827) has the molecular formula C20H19ClF3NO4 and a molecular weight of 429.82 g/mol. Its IUPAC name is 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
PubChem CID171848827
Molecular FormulaC20H19ClF3NO4
Molecular Weight429.82 g/mol
Exact Mass429.10
IUPAC Name1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
SMILESC#CC(=O)N(c1ccc(OCC2(C(F)(F)F)CC2)c(Cl)c1)C1(C(=O)O)CCCC1
InChIInChI=1S/C20H19ClF3NO4/c1-2-16(26)25(19(17(27)28)7-3-4-8-19)13-5-6-15(14(21)11-13)29-12-18(9-10-18)20(22,23)24/h1,5-6,11H,3-4,7-10,12H2,(H,27,28)
InChIKeyKLORPDVUUKGLIN-UHFFFAOYSA-N
XLogP4.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-3,3,5,5-tetramethylcyclohexane-1-carboxylic acid
CID 171848766
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
3-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-3-carboxylic acid
CID 171848696
4-[3-chloro-N-prop-2-ynoyl-4-(2,2,2-trifluoroethoxy)anilino]-2,2,6,6-tetramethyloxane-4-carboxylic acid
CID 171848903
[1-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]cyclopentanecarbonyl]oxidanium
CID 171849146
(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 171849111
1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide
CID 170769027
1-[3-chloro-4-(trifluoromethoxy)-N-[3-tri(propan-2-yl)silylprop-2-ynoyl]anilino]cyclohexane-1-carboxylic acid
CID 171849148
1-[3,5-dichloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-4,4-difluorocyclohexane-1-carboxylic acid
CID 171848797
1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid
CID 171849028
1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid
CID 171848875
4-[3-chloro-4-[(2-methylpropan-2-yl)oxy]-N-prop-2-ynoylanilino]oxane-4-carboxamide
CID 170769346

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid (CID 171848827) is 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid is C#CC(=O)N(c1ccc(OCC2(C(F)(F)F)CC2)c(Cl)c1)C1(C(=O)O)CCCC1.
What is the InChIKey of 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is KLORPDVUUKGLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO4/c1-2-16(26)25(19(17(27)28)7-3-4-8-19)13-5-6-15(14(21)11-13)29-12-18(9-10-18)20(22,23)24/h1,5-6,11H,3-4,7-10,12H2,(H,27,28).
What are the key properties of 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 429.82 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171848827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).