tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C33H39F3N4O4 — CID 86712696

IUPACtert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccc(C)cc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H39F3N4O4/c1-21-6-7-25(19-29(41)43-5)24(18-21)10-13-28-27(33(34,35)36)20-37-30(39-28)38-26-11-8-22(9-12-26)23-14-16-40(17-15-23)31(42)44-32(2,3)4/h6-9,11-12,18,20,23H,10,13-17,19H2,1-5H3,(H,37,38,39)
InChIKeyQEKCFUDDKGGCPL-UHFFFAOYSA-N
MW612.69 g/mol
LogP7.16
Rot. Bonds8

About tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 86712696) has the molecular formula C33H39F3N4O4 and a molecular weight of 612.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID86712696
Molecular FormulaC33H39F3N4O4
Molecular Weight612.69 g/mol
Exact Mass612.29
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccc(C)cc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H39F3N4O4/c1-21-6-7-25(19-29(41)43-5)24(18-21)10-13-28-27(33(34,35)36)20-37-30(39-28)38-26-11-8-22(9-12-26)23-14-16-40(17-15-23)31(42)44-32(2,3)4/h6-9,11-12,18,20,23H,10,13-17,19H2,1-5H3,(H,37,38,39)
InChIKeyQEKCFUDDKGGCPL-UHFFFAOYSA-N
XLogP7.16
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.69
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-(2-(2-((2-Ethyl-4-(piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162246
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164696
2-(2-(2-(2-((4-((4-Methylpiperazin-1-yl)methyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164911
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 68282490
2-[2-[2-[2-[4-(1-Acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 71209233
2-(2-(2-(2-((4-(4-Acetylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71209337
2-(2-(2-(2-((4-(1-Ethylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71209362
2-[2-[2-[2-[4-(4-Acetylpiperidin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 91973950
methyl 2-methyl-2-[4-({2-(1-methylethyl)-7-[3-(trifluoromethyl)pyridin-2-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl}amino)phenyl]propanoate
CID 24784681
Methyl 2-methyl-2-[4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanoate
CID 24784682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 86712696) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1ccc(C)cc1CCc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is QEKCFUDDKGGCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O4/c1-21-6-7-25(19-29(41)43-5)24(18-21)10-13-28-27(33(34,35)36)20-37-30(39-28)38-26-11-8-22(9-12-26)23-14-16-40(17-15-23)31(42)44-32(2,3)4/h6-9,11-12,18,20,23H,10,13-17,19H2,1-5H3,(H,37,38,39).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 612.69 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-methylphenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).