tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate

C30H32ClF3N6O5 — CID 172629521

IUPACtert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc3cc(C)oc3nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H32ClF3N6O5/c1-6-21-24(38-9-11-39(12-10-38)28(43)45-29(3,4)5)25(42)23-26(37-27-20(36-23)13-16(2)44-27)40(21)15-22(41)35-19-8-7-17(14-18(19)31)30(32,33)34/h7-8,13-14H,6,9-12,15H2,1-5H3,(H,35,41)
InChIKeyOEGZHTKVGZOYGX-UHFFFAOYSA-N
MW649.07 g/mol
LogP5.78
Rot. Bonds5

About tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate

tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate (PubChem CID 172629521) has the molecular formula C30H32ClF3N6O5 and a molecular weight of 649.07 g/mol. Its IUPAC name is tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate
PubChem CID172629521
Molecular FormulaC30H32ClF3N6O5
Molecular Weight649.07 g/mol
Exact Mass648.21
IUPAC Nametert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc3cc(C)oc3nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C30H32ClF3N6O5/c1-6-21-24(38-9-11-39(12-10-38)28(43)45-29(3,4)5)25(42)23-26(37-27-20(36-23)13-16(2)44-27)40(21)15-22(41)35-19-8-7-17(14-18(19)31)30(32,33)34/h7-8,13-14H,6,9-12,15H2,1-5H3,(H,35,41)
InChIKeyOEGZHTKVGZOYGX-UHFFFAOYSA-N
XLogP5.78
TPSA122.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.07
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate (CID 172629521) is tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)c2nc3cc(C)oc3nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate?
The InChIKey is OEGZHTKVGZOYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N6O5/c1-6-21-24(38-9-11-39(12-10-38)28(43)45-29(3,4)5)25(42)23-26(37-27-20(36-23)13-16(2)44-27)40(21)15-22(41)35-19-8-7-17(14-18(19)31)30(32,33)34/h7-8,13-14H,6,9-12,15H2,1-5H3,(H,35,41).
What are the key properties of tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate?
tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate has a molecular weight of 649.07 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[13-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-12-ethyl-5-methyl-10-oxo-4-oxa-2,8,13-triazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8,11-pentaen-11-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172629521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).