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

C33H30F6N4O4 — CID 169137149

IUPACtert-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
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\Cc1ccccc1-2
InChIInChI=1S/C33H30F6N4O4/c1-30(2,3)47-29(44)40-24-18-23(32(34,35)36)25-22-16-10-9-15-21(22)14-8-5-11-17-31(33(37,38)39,45-19-20-12-6-4-7-13-20)28-43-42-27(46-28)26(24)41-25/h4-10,12-13,15-16,18H,11,14,17,19H2,1-3H3,(H,40,44)/b8-5-
InChIKeyRFYFITNDECHGGC-YVMONPNESA-N
MW660.62 g/mol
LogP9.03
Rot. Bonds4

About 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

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 (PubChem CID 169137149) has the molecular formula C33H30F6N4O4 and a molecular weight of 660.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID169137149
Molecular FormulaC33H30F6N4O4
Molecular Weight660.62 g/mol
Exact Mass660.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\Cc1ccccc1-2
InChIInChI=1S/C33H30F6N4O4/c1-30(2,3)47-29(44)40-24-18-23(32(34,35)36)25-22-16-10-9-15-21(22)14-8-5-11-17-31(33(37,38)39,45-19-20-12-6-4-7-13-20)28-43-42-27(46-28)26(24)41-25/h4-10,12-13,15-16,18H,11,14,17,19H2,1-3H3,(H,40,44)/b8-5-
InChIKeyRFYFITNDECHGGC-YVMONPNESA-N
XLogP9.03
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.62
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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)-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
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-[(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-[(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
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-[(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
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
[(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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)CC/C=C\Cc1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is RFYFITNDECHGGC-YVMONPNESA-N. The full InChI is InChI=1S/C33H30F6N4O4/c1-30(2,3)47-29(44)40-24-18-23(32(34,35)36)25-22-16-10-9-15-21(22)14-8-5-11-17-31(33(37,38)39,45-19-20-12-6-4-7-13-20)28-43-42-27(46-28)26(24)41-25/h4-10,12-13,15-16,18H,11,14,17,19H2,1-3H3,(H,40,44)/b8-5-.
What are the key properties of 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?
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 has a molecular weight of 660.62 g/mol, XLogP of 9.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169137149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).