tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

C33H34F3N7O4 — CID 66836620

IUPACtert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc1
InChIInChI=1S/C33H34F3N7O4/c1-32(2,3)47-31(45)43-15-13-42(14-16-43)29-17-22(9-11-38-29)26-19-25(39-24-7-5-21(6-8-24)30(44)46-4)20-28(40-26)41-27-18-23(10-12-37-27)33(34,35)36/h5-12,17-20H,13-16H2,1-4H3,(H2,37,39,40,41)
InChIKeyGVWNPFVSPIVAPJ-UHFFFAOYSA-N
MW649.67 g/mol
LogP6.89
Rot. Bonds7

About tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 66836620) has the molecular formula C33H34F3N7O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID66836620
Molecular FormulaC33H34F3N7O4
Molecular Weight649.67 g/mol
Exact Mass649.26
IUPAC Nametert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc1
InChIInChI=1S/C33H34F3N7O4/c1-32(2,3)47-31(45)43-15-13-42(14-16-43)29-17-22(9-11-38-29)26-19-25(39-24-7-5-21(6-8-24)30(44)46-4)20-28(40-26)41-27-18-23(10-12-37-27)33(34,35)36/h5-12,17-20H,13-16H2,1-4H3,(H2,37,39,40,41)
InChIKeyGVWNPFVSPIVAPJ-UHFFFAOYSA-N
XLogP6.89
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate (CID 66836620) is tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is COC(=O)c1ccc(Nc2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)cc1.
What is the InChIKey of tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is GVWNPFVSPIVAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O4/c1-32(2,3)47-31(45)43-15-13-42(14-16-43)29-17-22(9-11-38-29)26-19-25(39-24-7-5-21(6-8-24)30(44)46-4)20-28(40-26)41-27-18-23(10-12-37-27)33(34,35)36/h5-12,17-20H,13-16H2,1-4H3,(H2,37,39,40,41).
What are the key properties of tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(4-methoxycarbonylanilino)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 66836620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).