tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate

C33H37ClF3N5O4 — CID 118022287

IUPACtert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H37ClF3N5O4/c1-31(2,3)46-30(43)42-14-12-20(13-15-42)6-9-23-28(34)24-16-21(7-10-25(24)40-29(23)45-5)32(44,27-18-38-19-41(27)4)22-8-11-26(39-17-22)33(35,36)37/h7-8,10-11,16-20,44H,6,9,12-15H2,1-5H3
InChIKeyCFFIQIRAVJYCHF-UHFFFAOYSA-N
MW660.14 g/mol
LogP6.91
Rot. Bonds7

About tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 118022287) has the molecular formula C33H37ClF3N5O4 and a molecular weight of 660.14 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate
PubChem CID118022287
Molecular FormulaC33H37ClF3N5O4
Molecular Weight660.14 g/mol
Exact Mass659.25
IUPAC Nametert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C33H37ClF3N5O4/c1-31(2,3)46-30(43)42-14-12-20(13-15-42)6-9-23-28(34)24-16-21(7-10-25(24)40-29(23)45-5)32(44,27-18-38-19-41(27)4)22-8-11-26(39-17-22)33(35,36)37/h7-8,10-11,16-20,44H,6,9,12-15H2,1-5H3
InChIKeyCFFIQIRAVJYCHF-UHFFFAOYSA-N
XLogP6.91
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.14
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate (CID 118022287) is tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1CCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is CFFIQIRAVJYCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF3N5O4/c1-31(2,3)46-30(43)42-14-12-20(13-15-42)6-9-23-28(34)24-16-21(7-10-25(24)40-29(23)45-5)32(44,27-18-38-19-41(27)4)22-8-11-26(39-17-22)33(35,36)37/h7-8,10-11,16-20,44H,6,9,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 660.14 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118022287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).