tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

C33H36F6N4O4 — CID 86712702

IUPACtert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1c(CCc2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C33H36F6N4O4/c1-31(2,3)47-30(45)43-16-14-21(15-17-43)20-8-11-23(12-9-20)41-29-40-19-26(33(37,38)39)27(42-29)13-10-22-6-5-7-25(32(34,35)36)24(22)18-28(44)46-4/h5-9,11-12,19,21H,10,13-18H2,1-4H3,(H,40,41,42)
InChIKeyFWXVWXGHMQIEOO-UHFFFAOYSA-N
MW666.66 g/mol
LogP7.87
Rot. Bonds8

About tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 86712702) has the molecular formula C33H36F6N4O4 and a molecular weight of 666.66 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]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)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID86712702
Molecular FormulaC33H36F6N4O4
Molecular Weight666.66 g/mol
Exact Mass666.26
IUPAC Nametert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCOC(=O)Cc1c(CCc2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C33H36F6N4O4/c1-31(2,3)47-30(45)43-16-14-21(15-17-43)20-8-11-23(12-9-20)41-29-40-19-26(33(37,38)39)27(42-29)13-10-22-6-5-7-25(32(34,35)36)24(22)18-28(44)46-4/h5-9,11-12,19,21H,10,13-18H2,1-4H3,(H,40,41,42)
InChIKeyFWXVWXGHMQIEOO-UHFFFAOYSA-N
XLogP7.87
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 57.87
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-2-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164588
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]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)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 86712702) is tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]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)-3-(trifluoromethyl)phenyl]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)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is COC(=O)Cc1c(CCc2nc(Nc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is FWXVWXGHMQIEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F6N4O4/c1-31(2,3)47-30(45)43-16-14-21(15-17-43)20-8-11-23(12-9-20)41-29-40-19-26(33(37,38)39)27(42-29)13-10-22-6-5-7-25(32(34,35)36)24(22)18-28(44)46-4/h5-9,11-12,19,21H,10,13-18H2,1-4H3,(H,40,41,42).
What are the key properties of tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-[2-[2-(2-methoxy-2-oxoethyl)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 666.66 g/mol, XLogP of 7.87, 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)-3-(trifluoromethyl)phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86712702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).