tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane

C32H35F9N4O5 — CID 169137233

IUPACtert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C/CCC2(O)C(F)(F)F
InChIInChI=1S/C30H29F9N4O5.C2H6/c1-25(2,3)48-24(44)40-19-15-18(28(31,32)33)21-26(45,29(34,35)36)13-9-4-5-10-14-27(30(37,38)39,46-16-17-11-7-6-8-12-17)23-43-42-22(47-23)20(19)41-21;1-2/h4-8,11-12,15,45H,9-10,13-14,16H2,1-3H3,(H,40,44);1-2H3/b5-4+;
InChIKeyXDFUSWBMENKJGR-FXRZFVDSSA-N
MW726.64 g/mol
LogP9.38
Rot. Bonds4

About tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane

tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane (PubChem CID 169137233) has the molecular formula C32H35F9N4O5 and a molecular weight of 726.64 g/mol. Its IUPAC name is tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane
PubChem CID169137233
Molecular FormulaC32H35F9N4O5
Molecular Weight726.64 g/mol
Exact Mass726.25
IUPAC Nametert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C/CCC2(O)C(F)(F)F
InChIInChI=1S/C30H29F9N4O5.C2H6/c1-25(2,3)48-24(44)40-19-15-18(28(31,32)33)21-26(45,29(34,35)36)13-9-4-5-10-14-27(30(37,38)39,46-16-17-11-7-6-8-12-17)23-43-42-22(47-23)20(19)41-21;1-2/h4-8,11-12,15,45H,9-10,13-14,16H2,1-3H3,(H,40,44);1-2H3/b5-4+;
InChIKeyXDFUSWBMENKJGR-FXRZFVDSSA-N
XLogP9.38
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.64
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
CID 169137234
tert-butyl N-[(9Z)-6-phenylmethoxy-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,12,14,16,18(22),19-nonaen-21-yl]carbamate
CID 169137149
17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylic acid
CID 175741293
(6R,9Z)-17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylic acid
CID 163377023
ethyl 17-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaene-12-carboxylate
CID 175741304
tert-butyl N-[(9Z,12R)-16-oxo-6-phenylmethoxy-6,19-bis(trifluoromethyl)-14,23-dioxa-3,4,17,22-tetrazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,18(22),19-hexaen-21-yl]carbamate
CID 163377304
tert-butyl N-[(8Z)-12,12-dioxo-6-phenylmethoxy-6,14-bis(trifluoromethyl)-18-oxa-12λ6-thia-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate
CID 162772662
[(6R)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamic acid
CID 174056209
tert-butyl N-[(6R)-8,13-dioxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169137353
tert-butyl N-[(6R,12R)-9-(hydroxysulfanylmethyl)-12-methyl-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 166966957
tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-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-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 163803183
tert-butyl N-[(6R)-12-(4-cyanocyclohexyl)-13-oxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169136779

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane (CID 169137233) is tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane is CC.CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C/CCC2(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane?
The InChIKey is XDFUSWBMENKJGR-FXRZFVDSSA-N. The full InChI is InChI=1S/C30H29F9N4O5.C2H6/c1-25(2,3)48-24(44)40-19-15-18(28(31,32)33)21-26(45,29(34,35)36)13-9-4-5-10-14-27(30(37,38)39,46-16-17-11-7-6-8-12-17)23-43-42-22(47-23)20(19)41-21;1-2/h4-8,11-12,15,45H,9-10,13-14,16H2,1-3H3,(H,40,44);1-2H3/b5-4+;.
What are the key properties of tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane?
tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane has a molecular weight of 726.64 g/mol, XLogP of 9.38, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(9Z)-13-hydroxy-6-phenylmethoxy-6,13,15-tris(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate;ethane is sourced from PubChem (CID 169137233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).