tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate

C32H40F3N5O4 — CID 137481821

IUPACtert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2c(C(F)(F)F)c1C(=O)N1CCCCC1
InChIInChI=1S/C32H40F3N5O4/c1-20-26(28(41)39-13-7-6-8-14-39)27(32(33,34)35)23-17-22(9-10-24(23)37-20)31(43,25-18-36-19-38(25)5)21-11-15-40(16-12-21)29(42)44-30(2,3)4/h9-10,17-19,21,43H,6-8,11-16H2,1-5H3
InChIKeyOEKQZOQAEHGTPR-UHFFFAOYSA-N
MW615.70 g/mol
LogP5.80
Rot. Bonds4

About tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate (PubChem CID 137481821) has the molecular formula C32H40F3N5O4 and a molecular weight of 615.70 g/mol. Its IUPAC name is tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
PubChem CID137481821
Molecular FormulaC32H40F3N5O4
Molecular Weight615.70 g/mol
Exact Mass615.30
IUPAC Nametert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
SMILESCc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2c(C(F)(F)F)c1C(=O)N1CCCCC1
InChIInChI=1S/C32H40F3N5O4/c1-20-26(28(41)39-13-7-6-8-14-39)27(32(33,34)35)23-17-22(9-10-24(23)37-20)31(43,25-18-36-19-38(25)5)21-11-15-40(16-12-21)29(42)44-30(2,3)4/h9-10,17-19,21,43H,6-8,11-16H2,1-5H3
InChIKeyOEKQZOQAEHGTPR-UHFFFAOYSA-N
XLogP5.80
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
CID 118022889
1-[4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidin-1-yl]ethanone
CID 118022472
tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 118031221
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-[(S)-(4-fluorophenyl)-hydroxy-phenylmethyl]piperidine-1-carboxylate
CID 155162953
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
1-[4-[(4-chloro-3-cyclohexyl-2-methoxyquinolin-6-yl)-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;1-[4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-phenylmethyl]piperidin-1-yl]ethanone;(4-chlorophenyl)-[2,4-dichloro-3-(piperidin-1-ylmethyl)quinolin-6-yl]-(3-methylimidazol-4-yl)methanol;ethyl 6-[hydroxy(dipyridin-3-yl)methyl]-2,4-bis(trifluoromethyl)quinoline-3-carboxylate
CID 158340444
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
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
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
tert-butyl 4-[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]piperidine-1-carboxylate
CID 58817530
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate (CID 137481821) is tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate is Cc1nc2ccc(C(O)(c3cncn3C)C3CCN(C(=O)OC(C)(C)C)CC3)cc2c(C(F)(F)F)c1C(=O)N1CCCCC1.
What is the InChIKey of tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OEKQZOQAEHGTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N5O4/c1-20-26(28(41)39-13-7-6-8-14-39)27(32(33,34)35)23-17-22(9-10-24(23)37-20)31(43,25-18-36-19-38(25)5)21-11-15-40(16-12-21)29(42)44-30(2,3)4/h9-10,17-19,21,43H,6-8,11-16H2,1-5H3.
What are the key properties of tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate has a molecular weight of 615.70 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[2-methyl-3-(piperidine-1-carbonyl)-4-(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137481821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).