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(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one

C24H19F5N4O5 — CID 167344090

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
SMILESCOc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2
InChIInChI=1S/C24H19F5N4O5/c1-35-19-20(31-22(34)32-10-23-7-14(37-11-23)8-33(23)21(19)32)36-9-12-4-15(25)18(16(26)5-12)38-13-2-3-30-17(6-13)24(27,28)29/h2-6,14H,7-11H2,1H3/t14-,23+/m0/s1
InChIKeyQWCVESGEVXPQCN-LFVRLGFBSA-N
MW538.43 g/mol
LogP3.68
Rot. Bonds6

About (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one

(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one (PubChem CID 167344090) has the molecular formula C24H19F5N4O5 and a molecular weight of 538.43 g/mol. Its IUPAC name is (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one.

Molecular Properties

Compound Name(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
PubChem CID167344090
Molecular FormulaC24H19F5N4O5
Molecular Weight538.43 g/mol
Exact Mass538.13
IUPAC Name(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one
SMILESCOc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2
InChIInChI=1S/C24H19F5N4O5/c1-35-19-20(31-22(34)32-10-23-7-14(37-11-23)8-33(23)21(19)32)36-9-12-4-15(25)18(16(26)5-12)38-13-2-3-30-17(6-13)24(27,28)29/h2-6,14H,7-11H2,1H3/t14-,23+/m0/s1
InChIKeyQWCVESGEVXPQCN-LFVRLGFBSA-N
XLogP3.68
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
The IUPAC name of (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one (CID 167344090) is (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one.
What is the SMILES notation for (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
The canonical SMILES for (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one is COc1c(OCc2cc(F)c(Oc3ccnc(C(F)(F)F)c3)c(F)c2)nc(=O)n2c1N1C[C@@H]3C[C@]1(CO3)C2.
What is the InChIKey of (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
The InChIKey is QWCVESGEVXPQCN-LFVRLGFBSA-N. The full InChI is InChI=1S/C24H19F5N4O5/c1-35-19-20(31-22(34)32-10-23-7-14(37-11-23)8-33(23)21(19)32)36-9-12-4-15(25)18(16(26)5-12)38-13-2-3-30-17(6-13)24(27,28)29/h2-6,14H,7-11H2,1H3/t14-,23+/m0/s1.
What are the key properties of (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one?
(1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one has a molecular weight of 538.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11S)-6-[[3,5-difluoro-4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]phenyl]methoxy]-7-methoxy-12-oxa-3,5,9-triazatetracyclo[9.2.1.01,9.03,8]tetradeca-5,7-dien-4-one is sourced from PubChem (CID 167344090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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