(3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C23H24F8N4O2 — CID 177333658

IUPAC(3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCCCC1CNC(=O)c2cc(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc2O[C@@H](C(F)(F)F)CCN1
InChIInChI=1S/C23H24F8N4O2/c1-3-4-11-9-34-20(36)13-7-14(24)19(35-21(13)37-16(5-6-33-11)22(26,27)28)12-8-15(32)18(25)10(2)17(12)23(29,30)31/h7-8,11,16,33H,3-6,9,32H2,1-2H3,(H,34,36)/t11?,16-/m1/s1
InChIKeyYBURYZKXCMGHAD-WVQRXBFSSA-N
MW540.46 g/mol
LogP5.14
Rot. Bonds3

About (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333658) has the molecular formula C23H24F8N4O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333658
Molecular FormulaC23H24F8N4O2
Molecular Weight540.46 g/mol
Exact Mass540.18
IUPAC Name(3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCCCC1CNC(=O)c2cc(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc2O[C@@H](C(F)(F)F)CCN1
InChIInChI=1S/C23H24F8N4O2/c1-3-4-11-9-34-20(36)13-7-14(24)19(35-21(13)37-16(5-6-33-11)22(26,27)28)12-8-15(32)18(25)10(2)17(12)23(29,30)31/h7-8,11,16,33H,3-6,9,32H2,1-2H3,(H,34,36)/t11?,16-/m1/s1
InChIKeyYBURYZKXCMGHAD-WVQRXBFSSA-N
XLogP5.14
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333658) is (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.
What is the SMILES notation for (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is CCCC1CNC(=O)c2cc(F)c(-c3cc(N)c(F)c(C)c3C(F)(F)F)nc2O[C@@H](C(F)(F)F)CCN1.
What is the InChIKey of (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is YBURYZKXCMGHAD-WVQRXBFSSA-N. The full InChI is InChI=1S/C23H24F8N4O2/c1-3-4-11-9-34-20(36)13-7-14(24)19(35-21(13)37-16(5-6-33-11)22(26,27)28)12-8-15(32)18(25)10(2)17(12)23(29,30)31/h7-8,11,16,33H,3-6,9,32H2,1-2H3,(H,34,36)/t11?,16-/m1/s1.
What are the key properties of (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 540.46 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-7-propyl-3-(trifluoromethyl)-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).