(6R)-17-(ethylamino)-12-methyl-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-6-ol

C19H22F6N4O3 — CID 166966971

IUPAC(6R)-17-(ethylamino)-12-methyl-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-6-ol
SMILESCCNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(C)O2
InChIInChI=1S/C19H22F6N4O3/c1-3-26-12-9-11(18(20,21)22)14-27-13(12)15-28-29-16(32-15)17(30,19(23,24)25)8-6-4-5-7-10(2)31-14/h9-10,26,30H,3-8H2,1-2H3/t10?,17-/m1/s1
InChIKeyJCKGHZFWCYQEQQ-NPMYUJNRSA-N
MW468.40 g/mol
LogP5.06
Rot. Bonds2

About (6R)-17-(ethylamino)-12-methyl-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-6-ol

(6R)-17-(ethylamino)-12-methyl-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-6-ol (PubChem CID 166966971) has the molecular formula C19H22F6N4O3 and a molecular weight of 468.40 g/mol. Its IUPAC name is (6R)-17-(ethylamino)-12-methyl-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-6-ol.

Molecular Properties

Compound Name(6R)-17-(ethylamino)-12-methyl-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-6-ol
PubChem CID166966971
Molecular FormulaC19H22F6N4O3
Molecular Weight468.40 g/mol
Exact Mass468.16
IUPAC Name(6R)-17-(ethylamino)-12-methyl-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-6-ol
SMILESCCNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(C)O2
InChIInChI=1S/C19H22F6N4O3/c1-3-26-12-9-11(18(20,21)22)14-27-13(12)15-28-29-16(32-15)17(30,19(23,24)25)8-6-4-5-7-10(2)31-14/h9-10,26,30H,3-8H2,1-2H3/t10?,17-/m1/s1
InChIKeyJCKGHZFWCYQEQQ-NPMYUJNRSA-N
XLogP5.06
TPSA93.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.40
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-17-(ethylamino)-12-methyl-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-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-17-(ethylamino)-12-methyl-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-6-ol?
The IUPAC name of (6R)-17-(ethylamino)-12-methyl-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-6-ol (CID 166966971) is (6R)-17-(ethylamino)-12-methyl-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-6-ol.
What is the SMILES notation for (6R)-17-(ethylamino)-12-methyl-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-6-ol?
The canonical SMILES for (6R)-17-(ethylamino)-12-methyl-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-6-ol is CCNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(C)O2.
What is the InChIKey of (6R)-17-(ethylamino)-12-methyl-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-6-ol?
The InChIKey is JCKGHZFWCYQEQQ-NPMYUJNRSA-N. The full InChI is InChI=1S/C19H22F6N4O3/c1-3-26-12-9-11(18(20,21)22)14-27-13(12)15-28-29-16(32-15)17(30,19(23,24)25)8-6-4-5-7-10(2)31-14/h9-10,26,30H,3-8H2,1-2H3/t10?,17-/m1/s1.
What are the key properties of (6R)-17-(ethylamino)-12-methyl-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-6-ol?
(6R)-17-(ethylamino)-12-methyl-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-6-ol has a molecular weight of 468.40 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-(ethylamino)-12-methyl-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-6-ol is sourced from PubChem (CID 166966971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).