tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate

C23H28ClFN2O2 — CID 10341997

IUPACtert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(Cl)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26-13-11-21(12-14-26)27(20-9-7-19(25)8-10-20)16-17-5-4-6-18(24)15-17/h4-10,15,21H,11-14,16H2,1-3H3
InChIKeyQRXFMMTUBJRVTL-UHFFFAOYSA-N
MW418.94 g/mol
LogP5.89
Rot. Bonds4

About tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate

tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate (PubChem CID 10341997) has the molecular formula C23H28ClFN2O2 and a molecular weight of 418.94 g/mol. Its IUPAC name is tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
PubChem CID10341997
Molecular FormulaC23H28ClFN2O2
Molecular Weight418.94 g/mol
Exact Mass418.18
IUPAC Nametert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2cccc(Cl)c2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26-13-11-21(12-14-26)27(20-9-7-19(25)8-10-20)16-17-5-4-6-18(24)15-17/h4-10,15,21H,11-14,16H2,1-3H3
InChIKeyQRXFMMTUBJRVTL-UHFFFAOYSA-N
XLogP5.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.94
LogP ≤ 55.89
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-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
CID 22557910
tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
CID 146340530
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
tert-butyl 4-[4-(N-benzylanilino)piperidin-1-yl]-4-methylpiperidine-1-carboxylate
CID 68810453

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate (CID 10341997) is tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2cccc(Cl)c2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate?
The InChIKey is QRXFMMTUBJRVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN2O2/c1-23(2,3)29-22(28)26-13-11-21(12-14-26)27(20-9-7-19(25)8-10-20)16-17-5-4-6-18(24)15-17/h4-10,15,21H,11-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate has a molecular weight of 418.94 g/mol, XLogP of 5.89, 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-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate is sourced from PubChem (CID 10341997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).