tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate

C29H36ClF3N6O4 — CID 118022487

IUPACtert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H36ClF3N6O4/c1-27(2,3)43-26(40)39-14-19(15-39)28(41,23-13-34-36-37(23)4)18-6-7-22-20(12-18)24(30)21(25(35-22)42-5)16-38-10-8-17(9-11-38)29(31,32)33/h6-7,12-13,17,19,41H,8-11,14-16H2,1-5H3
InChIKeyMDUOZZHQOCEMGU-UHFFFAOYSA-N
MW625.09 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate (PubChem CID 118022487) has the molecular formula C29H36ClF3N6O4 and a molecular weight of 625.09 g/mol. Its IUPAC name is tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate
PubChem CID118022487
Molecular FormulaC29H36ClF3N6O4
Molecular Weight625.09 g/mol
Exact Mass624.24
IUPAC Nametert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate
SMILESCOc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIInChI=1S/C29H36ClF3N6O4/c1-27(2,3)43-26(40)39-14-19(15-39)28(41,23-13-34-36-37(23)4)18-6-7-22-20(12-18)24(30)21(25(35-22)42-5)16-38-10-8-17(9-11-38)29(31,32)33/h6-7,12-13,17,19,41H,8-11,14-16H2,1-5H3
InChIKeyMDUOZZHQOCEMGU-UHFFFAOYSA-N
XLogP4.90
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.09
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

1-[3-[(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidin-1-yl]ethanone
CID 138805819
(R)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol
CID 138805827
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(1-methylsulfonylazetidin-3-yl)-(3-methyltriazol-4-yl)methanol
CID 118021913
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-(3-methyltriazol-4-yl)-(oxan-4-yl)methanol
CID 91754524
1-[3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidin-1-yl]ethanone
CID 118031278
tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 118031221
[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(1,5-dimethylpyrrol-2-yl)methanol
CID 163792273
[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 118031205
N-[[6-[bis(2,3-dimethylimidazol-4-yl)-hydroxymethyl]-4-chloro-2-methoxyquinolin-3-yl]methyl]-1-methylcyclobutane-1-carboxamide;tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate;tert-butyl 3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-hydroxymethyl]azetidine-1-carboxylate;tert-butyl 3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[[4-chloro-2-methoxy-3-[(4-methylpiperidin-1-yl)methyl]quinolin-6-yl]-hydroxy-[2-(trifluoromethyl)-4-pyridinyl]methyl]azetidine-1-carboxylate
CID 157110510
(S)-[4-chloro-2-methoxy-3-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-(3-methyltriazol-4-yl)methanol
CID 138805724
(S)-[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-(2,3-dimethylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methanol
CID 138115387
(S)-[4-chloro-3-[(4,4-difluoropiperidin-1-yl)methyl]-2-methoxyquinolin-6-yl]-(2,6-dimethyl-3-pyridinyl)-(3-methyltriazol-4-yl)methanol
CID 138805797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate (CID 118022487) is tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate is COc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(=O)OC(C)(C)C)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate?
The InChIKey is MDUOZZHQOCEMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N6O4/c1-27(2,3)43-26(40)39-14-19(15-39)28(41,23-13-34-36-37(23)4)18-6-7-22-20(12-18)24(30)21(25(35-22)42-5)16-38-10-8-17(9-11-38)29(31,32)33/h6-7,12-13,17,19,41H,8-11,14-16H2,1-5H3.
What are the key properties of tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate has a molecular weight of 625.09 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-chloro-2-methoxy-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]quinolin-6-yl]-hydroxy-(3-methyltriazol-4-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 118022487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).