tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate

C24H28F4N2O2 — CID 10072557

IUPACtert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(C(F)(F)F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C24H28F4N2O2/c1-23(2,3)32-22(31)29-13-11-19(12-14-29)30(18-7-5-4-6-8-18)16-17-9-10-20(21(25)15-17)24(26,27)28/h4-10,15,19H,11-14,16H2,1-3H3
InChIKeyXKMVGGSGQODUHN-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.25
Rot. Bonds4

About tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 10072557) has the molecular formula C24H28F4N2O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID10072557
Molecular FormulaC24H28F4N2O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Nametert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(C(F)(F)F)c(F)c2)c2ccccc2)CC1
InChIInChI=1S/C24H28F4N2O2/c1-23(2,3)32-22(31)29-13-11-19(12-14-29)30(18-7-5-4-6-8-18)16-17-9-10-20(21(25)15-17)24(26,27)28/h4-10,15,19H,11-14,16H2,1-3H3
InChIKeyXKMVGGSGQODUHN-UHFFFAOYSA-N
XLogP6.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453
tert-butyl 4-(N-(2-ethoxy-2-oxoethyl)anilino)piperidine-1-carboxylate
CID 126511699
tert-butyl 4-[2-(trifluoromethyl)-N-[[3-(3,4,5-trimethoxyphenyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 18174348
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-(1,1-difluoro-2-oxo-2-phenylethyl)piperidine-1-carboxylate
CID 155929643
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
CID 22557910
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 135385121
tert-butyl 5-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59585496
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-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate (CID 10072557) is tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2ccc(C(F)(F)F)c(F)c2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is XKMVGGSGQODUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F4N2O2/c1-23(2,3)32-22(31)29-13-11-19(12-14-29)30(18-7-5-4-6-8-18)16-17-9-10-20(21(25)15-17)24(26,27)28/h4-10,15,19H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 452.49 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 10072557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).