tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate

C29H32F6N4O5 — CID 162726587

IUPACtert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
SMILESC=C/C=C(\C=C)COC1(C(F)(F)F)CC/C=C\CC(C)Oc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2
InChIInChI=1S/C29H32F6N4O5/c1-7-12-18(8-2)16-41-27(29(33,34)35)14-11-9-10-13-17(3)42-22-19(28(30,31)32)15-20(36-25(40)44-26(4,5)6)21(37-22)23-38-39-24(27)43-23/h7-10,12,15,17H,1-2,11,13-14,16H2,3-6H3,(H,36,40)/b10-9-,18-12+
InChIKeyYSAWHTYAYLOYHZ-RIRGNKECSA-N
MW630.59 g/mol
LogP8.08
Rot. Bonds6

About tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate

tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate (PubChem CID 162726587) has the molecular formula C29H32F6N4O5 and a molecular weight of 630.59 g/mol. Its IUPAC name is tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
PubChem CID162726587
Molecular FormulaC29H32F6N4O5
Molecular Weight630.59 g/mol
Exact Mass630.23
IUPAC Nametert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
SMILESC=C/C=C(\C=C)COC1(C(F)(F)F)CC/C=C\CC(C)Oc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2
InChIInChI=1S/C29H32F6N4O5/c1-7-12-18(8-2)16-41-27(29(33,34)35)14-11-9-10-13-17(3)42-22-19(28(30,31)32)15-20(36-25(40)44-26(4,5)6)21(37-22)23-38-39-24(27)43-23/h7-10,12,15,17H,1-2,11,13-14,16H2,3-6H3,(H,36,40)/b10-9-,18-12+
InChIKeyYSAWHTYAYLOYHZ-RIRGNKECSA-N
XLogP8.08
TPSA108.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.59
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?
The IUPAC name of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate (CID 162726587) is tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?
The canonical SMILES for tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate is C=C/C=C(\C=C)COC1(C(F)(F)F)CC/C=C\CC(C)Oc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.
What is the InChIKey of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?
The InChIKey is YSAWHTYAYLOYHZ-RIRGNKECSA-N. The full InChI is InChI=1S/C29H32F6N4O5/c1-7-12-18(8-2)16-41-27(29(33,34)35)14-11-9-10-13-17(3)42-22-19(28(30,31)32)15-20(36-25(40)44-26(4,5)6)21(37-22)23-38-39-24(27)43-23/h7-10,12,15,17H,1-2,11,13-14,16H2,3-6H3,(H,36,40)/b10-9-,18-12+.
What are the key properties of tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate?
tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate has a molecular weight of 630.59 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate is sourced from PubChem (CID 162726587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).