(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

C28H28F8N6O2 — CID 177333725

IUPAC(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(C(F)(F)F)nc4)c2F)C(=O)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C28H28F8N6O2/c1-12-9-41-25(43)19-24(40-11-15-4-5-18(39-10-15)27(31,32)33)22(30)23(42-26(19)44-13(2)6-7-38-12)16-8-17(37)21(29)14(3)20(16)28(34,35)36/h4-5,8,10,12-13,38H,6-7,9,11,37H2,1-3H3,(H,40,42)(H,41,43)/t12?,13-/m0/s1
InChIKeyLOBDEMINRHBCGN-ABLWVSNPSA-N
MW632.56 g/mol
LogP5.84
Rot. Bonds4

About (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one

(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (PubChem CID 177333725) has the molecular formula C28H28F8N6O2 and a molecular weight of 632.56 g/mol. Its IUPAC name is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.

Molecular Properties

Compound Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
PubChem CID177333725
Molecular FormulaC28H28F8N6O2
Molecular Weight632.56 g/mol
Exact Mass632.21
IUPAC Name(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one
SMILESCc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(C(F)(F)F)nc4)c2F)C(=O)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F
InChIInChI=1S/C28H28F8N6O2/c1-12-9-41-25(43)19-24(40-11-15-4-5-18(39-10-15)27(31,32)33)22(30)23(42-26(19)44-13(2)6-7-38-12)16-8-17(37)21(29)14(3)20(16)28(34,35)36/h4-5,8,10,12-13,38H,6-7,9,11,37H2,1-3H3,(H,40,42)(H,41,43)/t12?,13-/m0/s1
InChIKeyLOBDEMINRHBCGN-ABLWVSNPSA-N
XLogP5.84
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.56
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The IUPAC name of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one (CID 177333725) is (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one.
What is the SMILES notation for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The canonical SMILES for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is Cc1c(F)c(N)cc(-c2nc3c(c(NCc4ccc(C(F)(F)F)nc4)c2F)C(=O)NCC(C)NCC[C@H](C)O3)c1C(F)(F)F.
What is the InChIKey of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
The InChIKey is LOBDEMINRHBCGN-ABLWVSNPSA-N. The full InChI is InChI=1S/C28H28F8N6O2/c1-12-9-41-25(43)19-24(40-11-15-4-5-18(39-10-15)27(31,32)33)22(30)23(42-26(19)44-13(2)6-7-38-12)16-8-17(37)21(29)14(3)20(16)28(34,35)36/h4-5,8,10,12-13,38H,6-7,9,11,37H2,1-3H3,(H,40,42)(H,41,43)/t12?,13-/m0/s1.
What are the key properties of (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one?
(3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one has a molecular weight of 632.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-14-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-13-fluoro-3,7-dimethyl-12-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-2-oxa-6,9,15-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-10-one is sourced from PubChem (CID 177333725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).