tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate

C24H33F3N2O3 — CID 10863379

IUPACtert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H33F3N2O3/c1-22(2,3)32-21(31)28-15-11-23(4,12-16-28)29-13-9-18(10-14-29)20(30)17-5-7-19(8-6-17)24(25,26)27/h5-8,18H,9-16H2,1-4H3
InChIKeyCSPGERWKSSLSOX-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 10863379) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID10863379
Molecular FormulaC24H33F3N2O3
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Nametert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C24H33F3N2O3/c1-22(2,3)32-21(31)28-15-11-23(4,12-16-28)29-13-9-18(10-14-29)20(30)17-5-7-19(8-6-17)24(25,26)27/h5-8,18H,9-16H2,1-4H3
InChIKeyCSPGERWKSSLSOX-UHFFFAOYSA-N
XLogP5.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-[(Z)-C-(4-bromophenyl)-N-hydroxycarbonimidoyl]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 11059893
tert-butyl 4-methyl-4-[4-[4-(trifluoromethoxy)benzoyl]piperidin-1-yl]piperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[1-[4-(trifluoromethoxy)phenyl]ethenyl]piperidin-1-yl]piperidine-1-carboxylate;1-iodo-3-methylbenzene
CID 91607784
tert-butyl 4-(4-chlorobenzoyl)piperidine-1-carboxylate
CID 10519988
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-(4-propan-2-yloxybenzoyl)piperidine-1-carboxylate
CID 154538792
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 58817540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate (CID 10863379) is tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(N2CCC(C(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is CSPGERWKSSLSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-22(2,3)32-21(31)28-15-11-23(4,12-16-28)29-13-9-18(10-14-29)20(30)17-5-7-19(8-6-17)24(25,26)27/h5-8,18H,9-16H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[4-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 10863379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).