(4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione

C28H24ClF4N7O3 — CID 134519981

IUPAC(4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H24ClF4N7O3/c1-15-5-4-8-21(27(43)34-12-16-6-2-3-7-18(16)36-26(15)42)39-14-35-19(11-23(39)41)24-20(10-9-17(29)25(24)30)40-13-22(37-38-40)28(31,32)33/h2-3,6-7,9-11,13-15,21H,4-5,8,12H2,1H3,(H,34,43)(H,36,42)/t15-,21+/m1/s1
InChIKeyCDOBZVXJXJBBEZ-VFNWGFHPSA-N
MW617.99 g/mol
LogP4.92
Rot. Bonds3

About (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione

(4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (PubChem CID 134519981) has the molecular formula C28H24ClF4N7O3 and a molecular weight of 617.99 g/mol. Its IUPAC name is (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione.

Molecular Properties

Compound Name(4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
PubChem CID134519981
Molecular FormulaC28H24ClF4N7O3
Molecular Weight617.99 g/mol
Exact Mass617.16
IUPAC Name(4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H24ClF4N7O3/c1-15-5-4-8-21(27(43)34-12-16-6-2-3-7-18(16)36-26(15)42)39-14-35-19(11-23(39)41)24-20(10-9-17(29)25(24)30)40-13-22(37-38-40)28(31,32)33/h2-3,6-7,9-11,13-15,21H,4-5,8,12H2,1H3,(H,34,43)(H,36,42)/t15-,21+/m1/s1
InChIKeyCDOBZVXJXJBBEZ-VFNWGFHPSA-N
XLogP4.92
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.99
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The IUPAC name of (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (CID 134519981) is (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione.
What is the SMILES notation for (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The canonical SMILES for (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is C[C@@H]1CCC[C@H](n2cnc(-c3c(-n4cc(C(F)(F)F)nn4)ccc(Cl)c3F)cc2=O)C(=O)NCc2ccccc2NC1=O.
What is the InChIKey of (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The InChIKey is CDOBZVXJXJBBEZ-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H24ClF4N7O3/c1-15-5-4-8-21(27(43)34-12-16-6-2-3-7-18(16)36-26(15)42)39-14-35-19(11-23(39)41)24-20(10-9-17(29)25(24)30)40-13-22(37-38-40)28(31,32)33/h2-3,6-7,9-11,13-15,21H,4-5,8,12H2,1H3,(H,34,43)(H,36,42)/t15-,21+/m1/s1.
What are the key properties of (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
(4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione has a molecular weight of 617.99 g/mol, XLogP of 4.92, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8S)-8-[4-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxopyrimidin-1-yl]-4-methyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is sourced from PubChem (CID 134519981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).