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

C32H35ClF3N5O5 — CID 129035504

IUPACtert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H35ClF3N5O5/c1-30(2,3)46-29(42)41-12-10-19(11-13-41)17-45-27-26(33)22-14-20(6-8-23(22)39-28(27)44-5)31(43,25-16-37-18-40(25)4)21-7-9-24(38-15-21)32(34,35)36/h6-9,14-16,18-19,43H,10-13,17H2,1-5H3
InChIKeyNMFKJONRNXSLFR-UHFFFAOYSA-N
MW662.11 g/mol
LogP6.35
Rot. Bonds7

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

tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 129035504) has the molecular formula C32H35ClF3N5O5 and a molecular weight of 662.11 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID129035504
Molecular FormulaC32H35ClF3N5O5
Molecular Weight662.11 g/mol
Exact Mass661.23
IUPAC Nametert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C32H35ClF3N5O5/c1-30(2,3)46-29(42)41-12-10-19(11-13-41)17-45-27-26(33)22-14-20(6-8-23(22)39-28(27)44-5)31(43,25-16-37-18-40(25)4)21-7-9-24(38-15-21)32(34,35)36/h6-9,14-16,18-19,43H,10-13,17H2,1-5H3
InChIKeyNMFKJONRNXSLFR-UHFFFAOYSA-N
XLogP6.35
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.11
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate (CID 129035504) is tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate is COc1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1OCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is NMFKJONRNXSLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N5O5/c1-30(2,3)46-29(42)41-12-10-19(11-13-41)17-45-27-26(33)22-14-20(6-8-23(22)39-28(27)44-5)31(43,25-16-37-18-40(25)4)21-7-9-24(38-15-21)32(34,35)36/h6-9,14-16,18-19,43H,10-13,17H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 662.11 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methoxyquinolin-3-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 129035504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).