(6R,12R)-17-amino-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-8-ol

C24H24F6N4O4 — CID 162772638

IUPAC(6R,12R)-17-amino-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-8-ol
SMILESC[C@@H]1CCCC(O)C[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C24H24F6N4O4/c1-13-6-5-9-15(35)11-22(24(28,29)30,36-12-14-7-3-2-4-8-14)21-34-33-20(38-21)18-17(31)10-16(23(25,26)27)19(32-18)37-13/h2-4,7-8,10,13,15,35H,5-6,9,11-12,31H2,1H3/t13-,15?,22-/m1/s1
InChIKeyYVUKFEBZWXMKND-NFVADDEVSA-N
MW546.47 g/mol
LogP5.41
Rot. Bonds3

About (6R,12R)-17-amino-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-8-ol

(6R,12R)-17-amino-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-8-ol (PubChem CID 162772638) has the molecular formula C24H24F6N4O4 and a molecular weight of 546.47 g/mol. Its IUPAC name is (6R,12R)-17-amino-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-8-ol.

Molecular Properties

Compound Name(6R,12R)-17-amino-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-8-ol
PubChem CID162772638
Molecular FormulaC24H24F6N4O4
Molecular Weight546.47 g/mol
Exact Mass546.17
IUPAC Name(6R,12R)-17-amino-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-8-ol
SMILESC[C@@H]1CCCC(O)C[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C24H24F6N4O4/c1-13-6-5-9-15(35)11-22(24(28,29)30,36-12-14-7-3-2-4-8-14)21-34-33-20(38-21)18-17(31)10-16(23(25,26)27)19(32-18)37-13/h2-4,7-8,10,13,15,35H,5-6,9,11-12,31H2,1H3/t13-,15?,22-/m1/s1
InChIKeyYVUKFEBZWXMKND-NFVADDEVSA-N
XLogP5.41
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R,12R)-17-amino-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-8-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,12R)-17-amino-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-8-ol?
The IUPAC name of (6R,12R)-17-amino-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-8-ol (CID 162772638) is (6R,12R)-17-amino-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-8-ol.
What is the SMILES notation for (6R,12R)-17-amino-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-8-ol?
The canonical SMILES for (6R,12R)-17-amino-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-8-ol is C[C@@H]1CCCC(O)C[C@](OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1.
What is the InChIKey of (6R,12R)-17-amino-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-8-ol?
The InChIKey is YVUKFEBZWXMKND-NFVADDEVSA-N. The full InChI is InChI=1S/C24H24F6N4O4/c1-13-6-5-9-15(35)11-22(24(28,29)30,36-12-14-7-3-2-4-8-14)21-34-33-20(38-21)18-17(31)10-16(23(25,26)27)19(32-18)37-13/h2-4,7-8,10,13,15,35H,5-6,9,11-12,31H2,1H3/t13-,15?,22-/m1/s1.
What are the key properties of (6R,12R)-17-amino-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-8-ol?
(6R,12R)-17-amino-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-8-ol has a molecular weight of 546.47 g/mol, XLogP of 5.41, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R)-17-amino-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-8-ol is sourced from PubChem (CID 162772638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).