ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate

C28H30ClF3N4O4 — CID 138542916

IUPACethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H30ClF3N4O4/c1-5-39-25(37)20-16-33-22-8-6-17(29)14-19(22)24(20)34-18-7-9-23(21(15-18)28(30,31)32)35-10-12-36(13-11-35)26(38)40-27(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,33,34)
InChIKeyXWXKRQUDQKMSFC-UHFFFAOYSA-N
MW579.02 g/mol
LogP6.88
Rot. Bonds5

About ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate (PubChem CID 138542916) has the molecular formula C28H30ClF3N4O4 and a molecular weight of 579.02 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
PubChem CID138542916
Molecular FormulaC28H30ClF3N4O4
Molecular Weight579.02 g/mol
Exact Mass578.19
IUPAC Nameethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C28H30ClF3N4O4/c1-5-39-25(37)20-16-33-22-8-6-17(29)14-19(22)24(20)34-18-7-9-23(21(15-18)28(30,31)32)35-10-12-36(13-11-35)26(38)40-27(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,33,34)
InChIKeyXWXKRQUDQKMSFC-UHFFFAOYSA-N
XLogP6.88
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate (CID 138542916) is ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)cc2c1Nc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
The InChIKey is XWXKRQUDQKMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O4/c1-5-39-25(37)20-16-33-22-8-6-17(29)14-19(22)24(20)34-18-7-9-23(21(15-18)28(30,31)32)35-10-12-36(13-11-35)26(38)40-27(2,3)4/h6-9,14-16H,5,10-13H2,1-4H3,(H,33,34).
What are the key properties of ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate has a molecular weight of 579.02 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]quinoline-3-carboxylate is sourced from PubChem (CID 138542916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).