tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate

C28H31F6N3O4 — CID 118022721

IUPACtert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc3nc(C(F)(F)F)c(C(=O)N4CCCCC4)c(C(F)(F)F)c3c2)CC1
InChIInChI=1S/C28H31F6N3O4/c1-26(2,3)41-25(40)37-13-9-16(10-14-37)22(38)17-7-8-19-18(15-17)21(27(29,30)31)20(23(35-19)28(32,33)34)24(39)36-11-5-4-6-12-36/h7-8,15-16H,4-6,9-14H2,1-3H3
InChIKeyBLLRVZVRGMBUPE-UHFFFAOYSA-N
MW587.56 g/mol
LogP6.73
Rot. Bonds3

About tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate (PubChem CID 118022721) has the molecular formula C28H31F6N3O4 and a molecular weight of 587.56 g/mol. Its IUPAC name is tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate
PubChem CID118022721
Molecular FormulaC28H31F6N3O4
Molecular Weight587.56 g/mol
Exact Mass587.22
IUPAC Nametert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2ccc3nc(C(F)(F)F)c(C(=O)N4CCCCC4)c(C(F)(F)F)c3c2)CC1
InChIInChI=1S/C28H31F6N3O4/c1-26(2,3)41-25(40)37-13-9-16(10-14-37)22(38)17-7-8-19-18(15-17)21(27(29,30)31)20(23(35-19)28(32,33)34)24(39)36-11-5-4-6-12-36/h7-8,15-16H,4-6,9-14H2,1-3H3
InChIKeyBLLRVZVRGMBUPE-UHFFFAOYSA-N
XLogP6.73
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.56
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate (CID 118022721) is tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2ccc3nc(C(F)(F)F)c(C(=O)N4CCCCC4)c(C(F)(F)F)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate?
The InChIKey is BLLRVZVRGMBUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N3O4/c1-26(2,3)41-25(40)37-13-9-16(10-14-37)22(38)17-7-8-19-18(15-17)21(27(29,30)31)20(23(35-19)28(32,33)34)24(39)36-11-5-4-6-12-36/h7-8,15-16H,4-6,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate has a molecular weight of 587.56 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(piperidine-1-carbonyl)-2,4-bis(trifluoromethyl)quinoline-6-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 118022721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).