(6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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

C25H25F7N4O3 — CID 166966977

IUPAC(6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(CCCc1ccc(F)cc1)O2
InChIInChI=1S/C25H25F7N4O3/c26-15-10-8-14(9-11-15)5-4-7-16-6-2-1-3-12-23(37,25(30,31)32)22-36-35-21(39-22)19-18(33)13-17(24(27,28)29)20(34-19)38-16/h8-11,13,16,37H,1-7,12,33H2/t16?,23-/m1/s1
InChIKeyHXJDIXSVKZCNDI-IJBYHRAESA-N
MW562.49 g/mol
LogP6.36
Rot. Bonds4

About (6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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-amino-12-[3-(4-fluorophenyl)propyl]-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 166966977) has the molecular formula C25H25F7N4O3 and a molecular weight of 562.49 g/mol. Its IUPAC name is (6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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-amino-12-[3-(4-fluorophenyl)propyl]-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 CID166966977
Molecular FormulaC25H25F7N4O3
Molecular Weight562.49 g/mol
Exact Mass562.18
IUPAC Name(6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(CCCc1ccc(F)cc1)O2
InChIInChI=1S/C25H25F7N4O3/c26-15-10-8-14(9-11-15)5-4-7-16-6-2-1-3-12-23(37,25(30,31)32)22-36-35-21(39-22)19-18(33)13-17(24(27,28)29)20(34-19)38-16/h8-11,13,16,37H,1-7,12,33H2/t16?,23-/m1/s1
InChIKeyHXJDIXSVKZCNDI-IJBYHRAESA-N
XLogP6.36
TPSA107.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.49
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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-amino-12-[3-(4-fluorophenyl)propyl]-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-amino-12-[3-(4-fluorophenyl)propyl]-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 166966977) is (6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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-amino-12-[3-(4-fluorophenyl)propyl]-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-amino-12-[3-(4-fluorophenyl)propyl]-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 Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)[C@@](O)(C(F)(F)F)CCCCCC(CCCc1ccc(F)cc1)O2.
What is the InChIKey of (6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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 HXJDIXSVKZCNDI-IJBYHRAESA-N. The full InChI is InChI=1S/C25H25F7N4O3/c26-15-10-8-14(9-11-15)5-4-7-16-6-2-1-3-12-23(37,25(30,31)32)22-36-35-21(39-22)19-18(33)13-17(24(27,28)29)20(34-19)38-16/h8-11,13,16,37H,1-7,12,33H2/t16?,23-/m1/s1.
What are the key properties of (6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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-amino-12-[3-(4-fluorophenyl)propyl]-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 562.49 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-17-amino-12-[3-(4-fluorophenyl)propyl]-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 166966977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).