tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate

C25H26F7NO3 — CID 87677358

IUPACtert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F7NO3/c1-23(2,3)36-22(34)33-9-8-21(20(13-33)16-4-6-19(26)7-5-16)35-14-15-10-17(24(27,28)29)12-18(11-15)25(30,31)32/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3
InChIKeyCYEFLNZCINFRCP-UHFFFAOYSA-N
MW521.47 g/mol
LogP7.17
Rot. Bonds4

About tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate

tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 87677358) has the molecular formula C25H26F7NO3 and a molecular weight of 521.47 g/mol. Its IUPAC name is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID87677358
Molecular FormulaC25H26F7NO3
Molecular Weight521.47 g/mol
Exact Mass521.18
IUPAC Nametert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C25H26F7NO3/c1-23(2,3)36-22(34)33-9-8-21(20(13-33)16-4-6-19(26)7-5-16)35-14-15-10-17(24(27,28)29)12-18(11-15)25(30,31)32/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3
InChIKeyCYEFLNZCINFRCP-UHFFFAOYSA-N
XLogP7.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.47
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidin-1-yl]-cyclopentylmethanone
CID 143258439
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
tert-butyl (3S,4R)-3-benzhydryl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 69063838
tert-butyl (3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 87317763
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
1-[4-[(3S,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 87677296
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenyl-N-propylpiperidine-1-carboxamide
CID 87676901
[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 87678551
tert-butyl (3S,4R)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 16757297
tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 86604453
tert-butyl 4-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluorophenyl)piperidine-1-carbonyl]piperidine-1-carboxylate
CID 87763574

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate (CID 87677358) is tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is CYEFLNZCINFRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F7NO3/c1-23(2,3)36-22(34)33-9-8-21(20(13-33)16-4-6-19(26)7-5-16)35-14-15-10-17(24(27,28)29)12-18(11-15)25(30,31)32/h4-7,10-12,20-21H,8-9,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 521.47 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 87677358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).