methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride

C21H24ClF3N2O3 — CID 57450480

IUPACmethyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride
SMILESCOC(=O)C(NC(=O)c1cc2ccccc2cc1N)C1CCC(C(F)(F)F)CC1.Cl
InChIInChI=1S/C21H23F3N2O3.ClH/c1-29-20(28)18(12-6-8-15(9-7-12)21(22,23)24)26-19(27)16-10-13-4-2-3-5-14(13)11-17(16)25;/h2-5,10-12,15,18H,6-9,25H2,1H3,(H,26,27);1H
InChIKeyMFDOWKWZORXBCJ-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.48
Rot. Bonds4

About methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride

methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride (PubChem CID 57450480) has the molecular formula C21H24ClF3N2O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride
PubChem CID57450480
Molecular FormulaC21H24ClF3N2O3
Molecular Weight444.88 g/mol
Exact Mass444.14
IUPAC Namemethyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride
SMILESCOC(=O)C(NC(=O)c1cc2ccccc2cc1N)C1CCC(C(F)(F)F)CC1.Cl
InChIInChI=1S/C21H23F3N2O3.ClH/c1-29-20(28)18(12-6-8-15(9-7-12)21(22,23)24)26-19(27)16-10-13-4-2-3-5-14(13)11-17(16)25;/h2-5,10-12,15,18H,6-9,25H2,1H3,(H,26,27);1H
InChIKeyMFDOWKWZORXBCJ-UHFFFAOYSA-N
XLogP4.48
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride?
The IUPAC name of methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride (CID 57450480) is methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride is COC(=O)C(NC(=O)c1cc2ccccc2cc1N)C1CCC(C(F)(F)F)CC1.Cl.
What is the InChIKey of methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride?
The InChIKey is MFDOWKWZORXBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O3.ClH/c1-29-20(28)18(12-6-8-15(9-7-12)21(22,23)24)26-19(27)16-10-13-4-2-3-5-14(13)11-17(16)25;/h2-5,10-12,15,18H,6-9,25H2,1H3,(H,26,27);1H.
What are the key properties of methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride?
methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride has a molecular weight of 444.88 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-aminonaphthalene-2-carbonyl)amino]-2-[4-(trifluoromethyl)cyclohexyl]acetate;hydrochloride is sourced from PubChem (CID 57450480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).