tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C40H41F7N4O7 — CID 162726577

IUPACtert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\CC(Cc1ccc(F)cc1)O2
InChIInChI=1S/C40H41F7N4O7/c1-36(2,3)57-34(52)51(35(53)58-37(4,5)6)29-22-28(39(42,43)44)31-48-30(29)32-49-50-33(56-32)38(40(45,46)47,54-23-25-13-9-7-10-14-25)20-12-8-11-15-27(55-31)21-24-16-18-26(41)19-17-24/h7-11,13-14,16-19,22,27H,12,15,20-21,23H2,1-6H3/b11-8-
InChIKeyRDHBKSLVDHBWMO-FLIBITNWSA-N
MW822.78 g/mol
LogP10.67
Rot. Bonds6

About tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 162726577) has the molecular formula C40H41F7N4O7 and a molecular weight of 822.78 g/mol. Its IUPAC name is tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID162726577
Molecular FormulaC40H41F7N4O7
Molecular Weight822.78 g/mol
Exact Mass822.29
IUPAC Nametert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\CC(Cc1ccc(F)cc1)O2
InChIInChI=1S/C40H41F7N4O7/c1-36(2,3)57-34(52)51(35(53)58-37(4,5)6)29-22-28(39(42,43)44)31-48-30(29)32-49-50-33(56-32)38(40(45,46)47,54-23-25-13-9-7-10-14-25)20-12-8-11-15-27(55-31)21-24-16-18-26(41)19-17-24/h7-11,13-14,16-19,22,27H,12,15,20-21,23H2,1-6H3/b11-8-
InChIKeyRDHBKSLVDHBWMO-FLIBITNWSA-N
XLogP10.67
TPSA126.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.78
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate with MolForge

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Related Compounds

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CID 162772875
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CID 71515863
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CID 78094358
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CID 86729588
CID 86729588
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CID 89443791
CID 89443791

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 162726577) is tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\CC(Cc1ccc(F)cc1)O2.
What is the InChIKey of tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is RDHBKSLVDHBWMO-FLIBITNWSA-N. The full InChI is InChI=1S/C40H41F7N4O7/c1-36(2,3)57-34(52)51(35(53)58-37(4,5)6)29-22-28(39(42,43)44)31-48-30(29)32-49-50-33(56-32)38(40(45,46)47,54-23-25-13-9-7-10-14-25)20-12-8-11-15-27(55-31)21-24-16-18-26(41)19-17-24/h7-11,13-14,16-19,22,27H,12,15,20-21,23H2,1-6H3/b11-8-.
What are the key properties of tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 822.78 g/mol, XLogP of 10.67, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9Z)-12-[(4-fluorophenyl)methyl]-6-phenylmethoxy-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]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 162726577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).