benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate

C25H22F6N2O3 — CID 162534490

IUPACbenzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H22F6N2O3/c26-24(27,28)18-10-6-9-16-17(13-20(25(29,30)31)32-21(16)18)22(34)19-11-4-5-12-33(19)23(35)36-14-15-7-2-1-3-8-15/h1-3,6-10,13,19,22,34H,4-5,11-12,14H2
InChIKeyUAYVZRXIGBFDAM-UHFFFAOYSA-N
MW512.45 g/mol
LogP6.50
Rot. Bonds4

About benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate

benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 162534490) has the molecular formula C25H22F6N2O3 and a molecular weight of 512.45 g/mol. Its IUPAC name is benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate
PubChem CID162534490
Molecular FormulaC25H22F6N2O3
Molecular Weight512.45 g/mol
Exact Mass512.15
IUPAC Namebenzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C25H22F6N2O3/c26-24(27,28)18-10-6-9-16-17(13-20(25(29,30)31)32-21(16)18)22(34)19-11-4-5-12-33(19)23(35)36-14-15-7-2-1-3-8-15/h1-3,6-10,13,19,22,34H,4-5,11-12,14H2
InChIKeyUAYVZRXIGBFDAM-UHFFFAOYSA-N
XLogP6.50
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-1-(2-phenylethyl)piperidin-2-yl]methanol
CID 57258588
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
CID 166947132
CID 166947132
[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]-3-(1-propylpiperidin-2-yl)propyl] acetate
CID 58160543
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-pyrrolidin-1-ylethanol
CID 23004032
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
(S)-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2R)-piperidin-1-ium-2-yl]methanol
CID 24848226
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl (2S)-2-ethynylpyrrolidine-1-carboxylate
CID 101484973
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate (CID 162534490) is benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC1C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is UAYVZRXIGBFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F6N2O3/c26-24(27,28)18-10-6-9-16-17(13-20(25(29,30)31)32-21(16)18)22(34)19-11-4-5-12-33(19)23(35)36-14-15-7-2-1-3-8-15/h1-3,6-10,13,19,22,34H,4-5,11-12,14H2.
What are the key properties of benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate?
benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 512.45 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 162534490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).