[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate

C22H25F6N3O2 — CID 102017544

IUPAC[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIInChI=1S/C22H25F6N3O2/c1-20(2,3)31-19(32)33-18(15-9-4-5-10-29-15)13-11-16(22(26,27)28)30-17-12(13)7-6-8-14(17)21(23,24)25/h6-8,11,15,18,29H,4-5,9-10H2,1-3H3,(H,31,32)/t15-,18+/m1/s1
InChIKeyZSMGZNGNKLITCE-QAPCUYQASA-N
MW477.45 g/mol
LogP5.98
Rot. Bonds3

About [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate

[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate (PubChem CID 102017544) has the molecular formula C22H25F6N3O2 and a molecular weight of 477.45 g/mol. Its IUPAC name is [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate
PubChem CID102017544
Molecular FormulaC22H25F6N3O2
Molecular Weight477.45 g/mol
Exact Mass477.19
IUPAC Name[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1
InChIInChI=1S/C22H25F6N3O2/c1-20(2,3)31-19(32)33-18(15-9-4-5-10-29-15)13-11-16(22(26,27)28)30-17-12(13)7-6-8-14(17)21(23,24)25/h6-8,11,15,18,29H,4-5,9-10H2,1-3H3,(H,31,32)/t15-,18+/m1/s1
InChIKeyZSMGZNGNKLITCE-QAPCUYQASA-N
XLogP5.98
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.45
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate with MolForge

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Related Compounds

(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methanol;hydrazine
CID 87721844
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-pyrrolidin-2-yl]methanol
CID 59084682
4-O-[(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methyl] 1-O-[3-[4-(4-chlorophenyl)cyclohexyl]-1,4-dioxonaphthalen-2-yl] butanedioate;hydrochloride
CID 162667025
[2,8-bis(trifluoromethyl)quinolin-4-yl]-cyclopentylmethanol
CID 59451320
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2S)-piperidin-2-yl]methanol;[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanone;methane;molecular hydrogen;hydrochloride
CID 161281228
[6-methoxy-2,8-bis(trifluoromethyl)quinolin-4-yl]-piperidin-2-ylmethanol
CID 10047013
piperidin-2-yl-[8-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]quinolin-4-yl]methanol
CID 10321725
(R)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(1R,2E)-2-hydroxyiminocyclopentyl]methanol
CID 44519169
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-1-piperidin-2-ylpentan-1-ol
CID 58937931
4-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-4-oxobutanoic acid;N,N-diethylethanamine
CID 25168733
(1R)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 125493987
[2,8-bis(trifluoromethyl)quinolin-4-yl]-[2-(cyclopropylamino)ethylamino]methanol
CID 71592319

Frequently Asked Questions

What is the IUPAC name of [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate?
The IUPAC name of [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate (CID 102017544) is [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate.
What is the SMILES notation for [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate?
The canonical SMILES for [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1.
What is the InChIKey of [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate?
The InChIKey is ZSMGZNGNKLITCE-QAPCUYQASA-N. The full InChI is InChI=1S/C22H25F6N3O2/c1-20(2,3)31-19(32)33-18(15-9-4-5-10-29-15)13-11-16(22(26,27)28)30-17-12(13)7-6-8-14(17)21(23,24)25/h6-8,11,15,18,29H,4-5,9-10H2,1-3H3,(H,31,32)/t15-,18+/m1/s1.
What are the key properties of [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate?
[(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate has a molecular weight of 477.45 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-2-yl]methyl] N-tert-butylcarbamate is sourced from PubChem (CID 102017544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).