tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate

C31H37F2N3O2 — CID 21352587

IUPACtert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(CN(c3ccc(F)c(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C31H37F2N3O2/c1-20-15-24(16-21(2)22(20)3)29-17-23(9-12-34-29)19-36(26-7-8-27(32)28(33)18-26)25-10-13-35(14-11-25)30(37)38-31(4,5)6/h7-9,12,15-18,25H,10-11,13-14,19H2,1-6H3
InChIKeyFRJSUYPYTIORPK-UHFFFAOYSA-N
MW521.65 g/mol
LogP7.36
Rot. Bonds5

About tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 21352587) 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-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID21352587
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC Nametert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(CN(c3ccc(F)c(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C31H37F2N3O2/c1-20-15-24(16-21(2)22(20)3)29-17-23(9-12-34-29)19-36(26-7-8-27(32)28(33)18-26)25-10-13-35(14-11-25)30(37)38-31(4,5)6/h7-9,12,15-18,25H,10-11,13-14,19H2,1-6H3
InChIKeyFRJSUYPYTIORPK-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-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Deschloro Loratadine
CID 12884174
1-[4-(13,14-Difluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14554146
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
1-[4-(13-Methyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
CID 14885631
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
(4S)-3-[4-(2-fluoro-5-pyridin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 89813932
(E)-1-(4-(4-(3-fluoro-5-(pyridin-3-yl)styryl)phenyl)piperazin-1-yl)ethanone
CID 121481863
US11459336, Example 53
CID 155386759
US11459336, Example 45
CID 155386772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 21352587) is tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is Cc1cc(-c2cc(CN(c3ccc(F)c(F)c3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C.
What is the InChIKey of tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is FRJSUYPYTIORPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c1-20-15-24(16-21(2)22(20)3)29-17-23(9-12-34-29)19-36(26-7-8-27(32)28(33)18-26)25-10-13-35(14-11-25)30(37)38-31(4,5)6/h7-9,12,15-18,25H,10-11,13-14,19H2,1-6H3.
What are the key properties of tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[3,4-difluoro-N-[[2-(3,4,5-trimethylphenyl)-4-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-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 21352587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).