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

C32H38F3N3O2 — CID 20765924

IUPACtert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C32H38F3N3O2/c1-21-17-25(18-22(2)23(21)3)29-19-24(11-14-36-29)20-38(27-9-7-26(8-10-27)32(33,34)35)28-12-15-37(16-13-28)30(39)40-31(4,5)6/h7-11,14,17-19,28H,12-13,15-16,20H2,1-6H3
InChIKeySKVWASDCLHWFTB-UHFFFAOYSA-N
MW553.67 g/mol
LogP8.10
Rot. Bonds5

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

tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (PubChem CID 20765924) has the molecular formula C32H38F3N3O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
PubChem CID20765924
Molecular FormulaC32H38F3N3O2
Molecular Weight553.67 g/mol
Exact Mass553.29
IUPAC Nametert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate
SMILESCc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C
InChIInChI=1S/C32H38F3N3O2/c1-21-17-25(18-22(2)23(21)3)29-19-24(11-14-36-29)20-38(27-9-7-26(8-10-27)32(33,34)35)28-12-15-37(16-13-28)30(39)40-31(4,5)6/h7-11,14,17-19,28H,12-13,15-16,20H2,1-6H3
InChIKeySKVWASDCLHWFTB-UHFFFAOYSA-N
XLogP8.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

Deschloro Loratadine
CID 12884174
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 48
CID 155386773
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
Tert-butyl 4-[[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidine-1-carboxylate
CID 56665593
tert-butyl 4-[[N-pyridin-3-yl-4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 56679462
tert-Butyl 3-fluoro-4''-(pyridin-4-ylmethyl)biphenyl-4-yl carbamate
CID 46901779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate (CID 20765924) is tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is Cc1cc(-c2cc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(C(=O)OC(C)(C)C)CC3)ccn2)cc(C)c1C.
What is the InChIKey of tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
The InChIKey is SKVWASDCLHWFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O2/c1-21-17-25(18-22(2)23(21)3)29-19-24(11-14-36-29)20-38(27-9-7-26(8-10-27)32(33,34)35)28-12-15-37(16-13-28)30(39)40-31(4,5)6/h7-11,14,17-19,28H,12-13,15-16,20H2,1-6H3.
What are the key properties of tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate has a molecular weight of 553.67 g/mol, XLogP of 8.10, 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-(trifluoromethyl)-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 20765924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).