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

C32H37F6N5O4 — CID 118022889

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

tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate (PubChem CID 118022889) has the molecular formula C32H37F6N5O4 and a molecular weight of 669.67 g/mol. Its IUPAC name is tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 118022889
• Molecular Formula: C32H37F6N5O4
• Molecular Weight: 669.67 g/mol
• Exact Mass: 669.27
• IUPAC Name: tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate
• SMILES: Cn1cncc1C(O)(c1ccc2nc(C(F)(F)F)c(C(=O)N3CCCCC3)c(C(F)(F)F)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H37F6N5O4/c1-29(2,3)47-28(45)43-14-10-19(11-15-43)30(46,23-17-39-18-41(23)4)20-8-9-22-21(16-20)25(31(33,34)35)24(26(40-22)32(36,37)38)27(44)42-12-6-5-7-13-42/h8-9,16-19,46H,5-7,10-15H2,1-4H3
• InChIKey: ANCXVAHNRWYGJB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 100.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.67
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of 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) is tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate is Cn1cncc1C(O)(c1ccc2nc(C(F)(F)F)c(C(=O)N3CCCCC3)c(C(F)(F)F)c2c1)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?

The InChIKey is ANCXVAHNRWYGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N5O4/c1-29(2,3)47-28(45)43-14-10-19(11-15-43)30(46,23-17-39-18-41(23)4)20-8-9-22-21(16-20)25(31(33,34)35)24(26(40-22)32(36,37)38)27(44)42-12-6-5-7-13-42/h8-9,16-19,46H,5-7,10-15H2,1-4H3.

What are the key properties of tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[hydroxy-(3-methylimidazol-4-yl)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate has a molecular weight of 669.67 g/mol, XLogP of 6.51, 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)-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinolin-6-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118022889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).