tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate

C31H38FN3O2 — CID 21352601

IUPACtert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cncc(CN(c3ccc(F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C
InChIInChI=1S/C31H38FN3O2/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-33-19-26)20-35(28-9-7-27(32)8-10-28)29-11-13-34(14-12-29)30(36)37-31(4,5)6/h7-10,15-19,29H,11-14,20H2,1-6H3
InChIKeyAZTGYGPDXHSDHR-UHFFFAOYSA-N
MW503.66 g/mol
LogP7.22
Rot. Bonds5

About tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 21352601) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID21352601
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC Nametert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cncc(CN(c3ccc(F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C
InChIInChI=1S/C31H38FN3O2/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-33-19-26)20-35(28-9-7-27(32)8-10-28)29-11-13-34(14-12-29)30(36)37-31(4,5)6/h7-10,15-19,29H,11-14,20H2,1-6H3
InChIKeyAZTGYGPDXHSDHR-UHFFFAOYSA-N
XLogP7.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]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
(E)-1-(4-(4-(3-fluoro-5-(pyridin-4-yl)styryl)phenyl)piperazin-1-yl)ethanone
CID 122439267
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
tert-butyl 4-[N-pyridin-3-yl-4-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 76336702
1-(4-(4-(3-Fluoro-5-(pyridin-4-yl)phenethyl)phenyl)piperazin-1-yl)ethanone
CID 121481844
(E)-1-(4-(4-(3-fluoro-5-(pyridin-3-yl)styryl)phenyl)piperazin-1-yl)ethanone
CID 121481863
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
Tert-butyl 4-[(4-cyano-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56665588
Tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56665593
tert-Butyl 3-fluoro-4''-(pyridin-4-ylmethyl)biphenyl-4-yl carbamate
CID 46901779
Tert-butyl 4-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 154714537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 21352601) is tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is Cc1cc(-c2cncc(CN(c3ccc(F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C.
What is the InChIKey of tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is AZTGYGPDXHSDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN3O2/c1-21-15-25(16-22(2)23(21)3)26-17-24(18-33-19-26)20-35(28-9-7-27(32)8-10-28)29-11-13-34(14-12-29)30(36)37-31(4,5)6/h7-10,15-19,29H,11-14,20H2,1-6H3.
What are the key properties of tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 503.66 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-fluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).