tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate

C29H33F2N3O2 — CID 21352576

IUPACtert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccnc(-c3ccc(F)c(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H33F2N3O2/c1-20-5-8-23(9-6-20)34(24-12-15-33(16-13-24)28(35)36-29(2,3)4)19-21-11-14-32-27(17-21)22-7-10-25(30)26(31)18-22/h5-11,14,17-18,24H,12-13,15-16,19H2,1-4H3
InChIKeyPMUYKZAEDPOZLY-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.74
Rot. Bonds5

About tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate

tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate (PubChem CID 21352576) has the molecular formula C29H33F2N3O2 and a molecular weight of 493.60 g/mol. Its IUPAC name is tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate
PubChem CID21352576
Molecular FormulaC29H33F2N3O2
Molecular Weight493.60 g/mol
Exact Mass493.25
IUPAC Nametert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccnc(-c3ccc(F)c(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H33F2N3O2/c1-20-5-8-23(9-6-20)34(24-12-15-33(16-13-24)28(35)36-29(2,3)4)19-21-11-14-32-27(17-21)22-7-10-25(30)26(31)18-22/h5-11,14,17-18,24H,12-13,15-16,19H2,1-4H3
InChIKeyPMUYKZAEDPOZLY-UHFFFAOYSA-N
XLogP6.74
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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CID 14554146
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tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
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tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
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Tert-butyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669167
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate (CID 21352576) is tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate is Cc1ccc(N(Cc2ccnc(-c3ccc(F)c(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate?
The InChIKey is PMUYKZAEDPOZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O2/c1-20-5-8-23(9-6-20)34(24-12-15-33(16-13-24)28(35)36-29(2,3)4)19-21-11-14-32-27(17-21)22-7-10-25(30)26(31)18-22/h5-11,14,17-18,24H,12-13,15-16,19H2,1-4H3.
What are the key properties of tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate has a molecular weight of 493.60 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N-[[2-(3,4-difluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).