(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid

C22H26ClNO4 — CID 171848878

IUPAC(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC2CCC2)cc1C)C1(C(=O)O)CCC[C@H](C)C1
InChIInChI=1S/C22H26ClNO4/c1-4-20(25)24(22(21(26)27)10-6-7-14(2)13-22)18-12-17(23)19(11-15(18)3)28-16-8-5-9-16/h1,11-12,14,16H,5-10,13H2,2-3H3,(H,26,27)/t14-,22?/m0/s1
InChIKeyDZSAJZFTDHMNEL-XLEXHMCLSA-N
MW403.91 g/mol
LogP4.58
Rot. Bonds5

About (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid

(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid (PubChem CID 171848878) has the molecular formula C22H26ClNO4 and a molecular weight of 403.91 g/mol. Its IUPAC name is (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid
PubChem CID171848878
Molecular FormulaC22H26ClNO4
Molecular Weight403.91 g/mol
Exact Mass403.16
IUPAC Name(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid
SMILESC#CC(=O)N(c1cc(Cl)c(OC2CCC2)cc1C)C1(C(=O)O)CCC[C@H](C)C1
InChIInChI=1S/C22H26ClNO4/c1-4-20(25)24(22(21(26)27)10-6-7-14(2)13-22)18-12-17(23)19(11-15(18)3)28-16-8-5-9-16/h1,11-12,14,16H,5-10,13H2,2-3H3,(H,26,27)/t14-,22?/m0/s1
InChIKeyDZSAJZFTDHMNEL-XLEXHMCLSA-N
XLogP4.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-chloro-5-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-3-methylcyclohexane-1-carboxylic acid
CID 171849105
1-[5-chloro-2-fluoro-N-prop-2-ynoyl-4-[3-(trifluoromethyl)cyclobutyl]oxyanilino]cyclohexane-1-carboxylic acid
CID 171849028
4-[5-chloro-2-methyl-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]oxane-4-carboxylic acid
CID 171848811
1-[3-chloro-4-(6-methoxyspiro[3.3]heptan-2-yl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxylic acid
CID 171848867
4-(3-chloro-4-cyclobutyloxy-2-fluoro-N-prop-2-ynoylanilino)oxane-4-carboxylic acid
CID 171848975
1-[3-chloro-4-(3,3-dimethylcyclobutyl)oxy-N-prop-2-ynoylanilino]cyclopentane-1-carboxamide
CID 170769027
(4-chloro-3-methoxyphenyl)-[1-(dimethylamino)-3-methylcyclohexyl]methanone
CID 79700332
(2R,6S)-4-[3-chloro-N-prop-2-ynoyl-4-(trifluoromethoxy)anilino]-2,6-dimethyloxane-4-carboxylic acid
CID 171849111
1-[3-chloro-N-prop-2-ynoyl-4-[[1-(trifluoromethyl)cyclopropyl]methoxy]anilino]cyclopentane-1-carboxylic acid
CID 171848827
2-cyclobutyloxy-4-methylbenzoic acid
CID 62700894
1-[3-chloro-4-(cyclobutylsulfinylamino)-N-prop-2-ynoylanilino]cyclohexane-1-carboxylic acid
CID 171848875
2-(2,6-dichlorophenyl)-1-[1-(dimethylamino)-3-methylcyclohexyl]ethanone
CID 79062570

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid (CID 171848878) is (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid is C#CC(=O)N(c1cc(Cl)c(OC2CCC2)cc1C)C1(C(=O)O)CCC[C@H](C)C1.
What is the InChIKey of (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is DZSAJZFTDHMNEL-XLEXHMCLSA-N. The full InChI is InChI=1S/C22H26ClNO4/c1-4-20(25)24(22(21(26)27)10-6-7-14(2)13-22)18-12-17(23)19(11-15(18)3)28-16-8-5-9-16/h1,11-12,14,16H,5-10,13H2,2-3H3,(H,26,27)/t14-,22?/m0/s1.
What are the key properties of (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid?
(3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 403.91 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-chloro-4-cyclobutyloxy-2-methyl-N-prop-2-ynoylanilino)-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 171848878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).