ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate

C26H31F3N2O2 — CID 166442206

IUPACethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2ccc(C(C)C)cc2c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31F3N2O2/c1-4-33-24(32)21-22(31-25-11-15-7-16(12-25)9-17(8-15)13-25)19-10-18(14(2)3)5-6-20(19)30-23(21)26(27,28)29/h5-6,10,14-17H,4,7-9,11-13H2,1-3H3,(H,30,31)
InChIKeyWNCIYUCOCXOEKM-UHFFFAOYSA-N
MW460.54 g/mol
LogP6.93
Rot. Bonds5

About ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 166442206) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID166442206
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Nameethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2ccc(C(C)C)cc2c1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31F3N2O2/c1-4-33-24(32)21-22(31-25-11-15-7-16(12-25)9-17(8-15)13-25)19-10-18(14(2)3)5-6-20(19)30-23(21)26(27,28)29/h5-6,10,14-17H,4,7-9,11-13H2,1-3H3,(H,30,31)
InChIKeyWNCIYUCOCXOEKM-UHFFFAOYSA-N
XLogP6.93
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate (CID 166442206) is ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc2ccc(C(C)C)cc2c1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is WNCIYUCOCXOEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-4-33-24(32)21-22(31-25-11-15-7-16(12-25)9-17(8-15)13-25)19-10-18(14(2)3)5-6-20(19)30-23(21)26(27,28)29/h5-6,10,14-17H,4,7-9,11-13H2,1-3H3,(H,30,31).
What are the key properties of ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-adamantylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 166442206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).