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

C29H34FN3O2 — CID 21352581

IUPACtert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H34FN3O2/c1-21-8-10-25(11-9-21)33(26-13-16-32(17-14-26)28(34)35-29(2,3)4)20-22-12-15-31-27(18-22)23-6-5-7-24(30)19-23/h5-12,15,18-19,26H,13-14,16-17,20H2,1-4H3
InChIKeyKMQDSDCOWWQFIH-UHFFFAOYSA-N
MW475.61 g/mol
LogP6.60
Rot. Bonds5

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

tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate (PubChem CID 21352581) has the molecular formula C29H34FN3O2 and a molecular weight of 475.61 g/mol. Its IUPAC name is tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate
PubChem CID21352581
Molecular FormulaC29H34FN3O2
Molecular Weight475.61 g/mol
Exact Mass475.26
IUPAC Nametert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate
SMILESCc1ccc(N(Cc2ccnc(-c3cccc(F)c3)c2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C29H34FN3O2/c1-21-8-10-25(11-9-21)33(26-13-16-32(17-14-26)28(34)35-29(2,3)4)20-22-12-15-31-27(18-22)23-6-5-7-24(30)19-23/h5-12,15,18-19,26H,13-14,16-17,20H2,1-4H3
InChIKeyKMQDSDCOWWQFIH-UHFFFAOYSA-N
XLogP6.60
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 56.60
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-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Deschloro Loratadine
CID 12884174
1-[4-(13-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885628
1-[4-(14-Fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885629
(E)-1-(4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazin-1-yl)ethanone
CID 122439267
N'-(4-Ethylphenyl)-N-{2-[4-(4-fluorophenyl)piperazin-1-YL]-2-(pyridin-3-YL)ethyl}ethanediamide
CID 16017328
N'-[2-(4-Benzylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]-N-(3-fluoro-4-methylphenyl)ethanediamide
CID 16017603
tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 42627949
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
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
CID 56682377
2-(2-Fluoro-4-phenylphenyl)-8-[(3-methyl-2-pyridinyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 72204925

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate (CID 21352581) is tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate is Cc1ccc(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-methylanilino]piperidine-1-carboxylate?
The InChIKey is KMQDSDCOWWQFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O2/c1-21-8-10-25(11-9-21)33(26-13-16-32(17-14-26)28(34)35-29(2,3)4)20-22-12-15-31-27(18-22)23-6-5-7-24(30)19-23/h5-12,15,18-19,26H,13-14,16-17,20H2,1-4H3.
What are the key properties of tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate?
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 6.60, 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-fluorophenyl)-4-pyridinyl]methyl]-4-methylanilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).