tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate

C29H34FN3O3 — CID 22557910

IUPACtert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
SMILESCOc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H34FN3O3/c1-29(2,3)36-28(34)32-16-13-25(14-17-32)33(24-8-10-26(35-4)11-9-24)20-21-12-15-31-27(18-21)22-6-5-7-23(30)19-22/h5-12,15,18-19,25H,13-14,16-17,20H2,1-4H3
InChIKeySBYORPNQCDAKEG-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.30
Rot. Bonds6

About tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate

tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate (PubChem CID 22557910) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
PubChem CID22557910
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Nametert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
SMILESCOc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H34FN3O3/c1-29(2,3)36-28(34)32-16-13-25(14-17-32)33(24-8-10-26(35-4)11-9-24)20-21-12-15-31-27(18-21)22-6-5-7-23(30)19-22/h5-12,15,18-19,25H,13-14,16-17,20H2,1-4H3
InChIKeySBYORPNQCDAKEG-UHFFFAOYSA-N
XLogP6.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidin-1-yl]-[(2-methylpropan-2-yl)oxy]methanol
CID 142906181
tert-butyl 4-[4-(trifluoromethoxy)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352602
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-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]-3-methoxyanilino]piperidine-1-carboxylate
CID 58603931
tert-butyl 4-[N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-4-ethoxyanilino]piperidine-1-carboxylate
CID 142218027
tert-butyl 4-[4-bromo-N-[[2-(3,4-dimethoxy-5-methylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 58603946
tert-butyl 4-[2-methoxy-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557834
N,1-bis[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)piperidin-4-amine
CID 21352365
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
N-[[2-(4-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methoxyphenyl)piperidin-4-amine
CID 22558022
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
1-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-N-(4-methylphenyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine;trihydrochloride
CID 161333422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate (CID 22557910) is tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate is COc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate?
The InChIKey is SBYORPNQCDAKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-29(2,3)36-28(34)32-16-13-25(14-17-32)33(24-8-10-26(35-4)11-9-24)20-21-12-15-31-27(18-21)22-6-5-7-23(30)19-22/h5-12,15,18-19,25H,13-14,16-17,20H2,1-4H3.
What are the key properties of tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate is sourced from PubChem (CID 22557910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).