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

C33H32F6N4O4 — CID 86712674

IUPACtert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)cc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H32F6N4O4/c1-31(2,3)47-30(45)43-15-13-21(14-16-43)20-6-10-25(11-7-20)41-29-40-19-26(33(37,38)39)27(42-29)12-8-22-17-24(32(34,35)36)9-5-23(22)18-28(44)46-4/h5-7,9-11,17,19,21H,13-16,18H2,1-4H3,(H,40,41,42)
InChIKeyXJSZWAVHVHAFSK-UHFFFAOYSA-N
MW662.63 g/mol
LogP7.49
Rot. Bonds5

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

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 86712674) has the molecular formula C33H32F6N4O4 and a molecular weight of 662.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-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-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID86712674
Molecular FormulaC33H32F6N4O4
Molecular Weight662.63 g/mol
Exact Mass662.23
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1ccc(C(F)(F)F)cc1C#Cc1nc(Nc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C33H32F6N4O4/c1-31(2,3)47-30(45)43-15-13-21(14-16-43)20-6-10-25(11-7-20)41-29-40-19-26(33(37,38)39)27(42-29)12-8-22-17-24(32(34,35)36)9-5-23(22)18-28(44)46-4/h5-7,9-11,17,19,21H,13-16,18H2,1-4H3,(H,40,41,42)
InChIKeyXJSZWAVHVHAFSK-UHFFFAOYSA-N
XLogP7.49
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.63
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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-(1-Ethylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71209362
2-(2-(2-(2-((2-Ethyl-4-(1-methylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162247
2-(2-(2-(2-((2-Methyl-4-(1-methylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162250
1-[2-[2-[2-(4-Piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid
CID 122362925
2-[2-[3-[N-(5-ethylpyrimidin-2-yl)-4-(trifluoromethyl)anilino]propyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetic acid
CID 58970334
(4-{4-[2-(6-Trifluoromethyl-pyridin-3-ylamino)-pyrimidin-5-yl]-phenyl}-cyclohexyl)-acetic acid methyl ester
CID 66615828
Methyl 2-(2-(2-((4-(1-(tert-butoxycarbonyl)piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)isonicotinate
CID 68282505
4-[4-[[4-[2-[2-(2-Methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
CID 68282509
4-[4-[[4-[2-[5-(2-Ethoxy-2-oxoethyl)pyrimidin-4-yl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
CID 68282510
4-[[4-[[4-[2-[2-(2-Methoxy-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68282513
2-[4-[[4-[2-[2-(2-Amino-2-oxoethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylic acid
CID 68282519

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-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-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 86712674) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-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-(trifluoromethyl)phenyl]ethynyl]-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-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1ccc(C(F)(F)F)cc1C#Cc1nc(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-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is XJSZWAVHVHAFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F6N4O4/c1-31(2,3)47-30(45)43-15-13-21(14-16-43)20-6-10-25(11-7-20)41-29-40-19-26(33(37,38)39)27(42-29)12-8-22-17-24(32(34,35)36)9-5-23(22)18-28(44)46-4/h5-7,9-11,17,19,21H,13-16,18H2,1-4H3,(H,40,41,42).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 662.63 g/mol, XLogP of 7.49, 5 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-(trifluoromethyl)phenyl]ethynyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).