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

C31H37F2N3O2 — CID 21352589

IUPACtert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cncc(CN(c3ccc(F)c(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C
InChIInChI=1S/C31H37F2N3O2/c1-20-13-24(14-21(2)22(20)3)25-15-23(17-34-18-25)19-36(27-7-8-28(32)29(33)16-27)26-9-11-35(12-10-26)30(37)38-31(4,5)6/h7-8,13-18,26H,9-12,19H2,1-6H3
InChIKeyIJLNHBXNDWQRDM-UHFFFAOYSA-N
MW521.65 g/mol
LogP7.36
Rot. Bonds5

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

tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 21352589) has the molecular formula C31H37F2N3O2 and a molecular weight of 521.65 g/mol. Its IUPAC name is tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID21352589
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC Nametert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cncc(CN(c3ccc(F)c(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C
InChIInChI=1S/C31H37F2N3O2/c1-20-13-24(14-21(2)22(20)3)25-15-23(17-34-18-25)19-36(27-7-8-28(32)29(33)16-27)26-9-11-35(12-10-26)30(37)38-31(4,5)6/h7-8,13-18,26H,9-12,19H2,1-6H3
InChIKeyIJLNHBXNDWQRDM-UHFFFAOYSA-N
XLogP7.36
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352604
tert-butyl 4-[4-chloro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352596
tert-butyl 4-[4-(trifluoromethoxy)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352602
tert-butyl 4-[2-methoxy-N-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 22557912
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl 4-[N-[(3-chlorophenyl)methyl]-4-fluoroanilino]piperidine-1-carboxylate
CID 10341997
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylate
CID 10072557
N-(3-methylphenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]piperidin-4-amine
CID 21352531
tert-butyl 4-[N-[[2-(3-fluorophenyl)-4-pyridinyl]methyl]-4-methoxyanilino]piperidine-1-carboxylate
CID 22557910
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 21352589) is tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is Cc1cc(-c2cncc(CN(c3ccc(F)c(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C)c1C.
What is the InChIKey of tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is IJLNHBXNDWQRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c1-20-13-24(14-21(2)22(20)3)25-15-23(17-34-18-25)19-36(27-7-8-28(32)29(33)16-27)26-9-11-35(12-10-26)30(37)38-31(4,5)6/h7-8,13-18,26H,9-12,19H2,1-6H3.
What are the key properties of tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 521.65 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,4-difluoro-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).