(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one

C28H26F9N5O4 — CID 169137010

IUPAC(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCN(Cc1cccc(OCC3(C(F)(F)F)CC3)c1)C2=O
InChIInChI=1S/C28H26F9N5O4/c29-26(30,31)17-12-18(38)20-21-40-41-23(46-21)25(44,28(35,36)37)7-2-1-3-10-42(22(43)19(17)39-20)13-15-5-4-6-16(11-15)45-14-24(8-9-24)27(32,33)34/h4-6,11-12,44H,1-3,7-10,13-14,38H2/t25-/m1/s1
InChIKeyXOXYDFWGYWCCRM-RUZDIDTESA-N
MW667.53 g/mol
LogP6.42
Rot. Bonds5

About (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one

(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one (PubChem CID 169137010) has the molecular formula C28H26F9N5O4 and a molecular weight of 667.53 g/mol. Its IUPAC name is (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one.

Molecular Properties

Compound Name(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
PubChem CID169137010
Molecular FormulaC28H26F9N5O4
Molecular Weight667.53 g/mol
Exact Mass667.18
IUPAC Name(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCN(Cc1cccc(OCC3(C(F)(F)F)CC3)c1)C2=O
InChIInChI=1S/C28H26F9N5O4/c29-26(30,31)17-12-18(38)20-21-40-41-23(46-21)25(44,28(35,36)37)7-2-1-3-10-42(22(43)19(17)39-20)13-15-5-4-6-16(11-15)45-14-24(8-9-24)27(32,33)34/h4-6,11-12,44H,1-3,7-10,13-14,38H2/t25-/m1/s1
InChIKeyXOXYDFWGYWCCRM-RUZDIDTESA-N
XLogP6.42
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.53
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one with MolForge

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Related Compounds

17-amino-12-[(3-tert-butylphenyl)methyl]-6-hydroxy-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-13-one
CID 169136836
(6R)-17-amino-12-[(3-cyclopropylphenyl)methyl]-6-hydroxy-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-13-one
CID 169136871
(6R)-17-amino-12-[[3-(3,3-difluorocyclobutyl)phenyl]methyl]-6-hydroxy-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-13-one
CID 169137399
(6R)-17-amino-12-(2,2-dimethylpropyl)-6-hydroxy-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-13-one
CID 169137414
(6R)-17-amino-12-(cyclopropylmethyl)-6-hydroxy-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-13-one
CID 169137123
(6R)-17-amino-12-[(5-cyclopropyl-2-fluorophenyl)methyl]-6-hydroxy-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-13-one
CID 169137267
17-amino-12-[(Z)-3-amino-2-methanimidoylprop-2-enyl]-6-hydroxy-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-13-one
CID 169137052
(6R)-17-amino-12-(4-tert-butylcyclohexyl)-6-hydroxy-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-13-one
CID 169137046
17-amino-6-hydroxy-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-13-one;1-ethyl-4-fluorobenzene
CID 169137108
21-amino-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,12,14,16,18(22),19-octaen-6-ol
CID 169137402
(6R)-17-amino-12-benzyl-6,15-bis(trifluoromethyl)-19-oxa-3,4,13,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 163377299
16-amino-11-[[4-(trifluoromethoxy)phenyl]methyl]-6,14-bis(trifluoromethyl)-18-oxa-3,4,11,17-tetrazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,13(17),14-pentaen-12-one
CID 169137178

Frequently Asked Questions

What is the IUPAC name of (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The IUPAC name of (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one (CID 169137010) is (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one.
What is the SMILES notation for (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The canonical SMILES for (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCN(Cc1cccc(OCC3(C(F)(F)F)CC3)c1)C2=O.
What is the InChIKey of (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
The InChIKey is XOXYDFWGYWCCRM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H26F9N5O4/c29-26(30,31)17-12-18(38)20-21-40-41-23(46-21)25(44,28(35,36)37)7-2-1-3-10-42(22(43)19(17)39-20)13-15-5-4-6-16(11-15)45-14-24(8-9-24)27(32,33)34/h4-6,11-12,44H,1-3,7-10,13-14,38H2/t25-/m1/s1.
What are the key properties of (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one?
(6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one has a molecular weight of 667.53 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-amino-6-hydroxy-6,15-bis(trifluoromethyl)-12-[[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]phenyl]methyl]-19-oxa-3,4,12,18-tetrazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-13-one is sourced from PubChem (CID 169137010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).