(4R,8S)-8-[4-[5-chloro-2-[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

C28H25ClF3N7O3 — CID 134535196

IUPAC(4R,8S)-8-[4-[5-chloro-2-[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(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H25ClF3N7O3/c1-16-5-4-8-23(27(42)33-13-17-6-2-3-7-20(17)35-26(16)41)38-15-34-21(12-25(38)40)19-11-18(29)9-10-22(19)39-14-24(36-37-39)28(30,31)32/h2-3,6-7,9-12,14-16,23H,4-5,8,13H2,1H3,(H,33,42)(H,35,41)/t16-,23+/m1/s1
InChIKeyXBCYWQRZRKDMRU-MWTRTKDXSA-N
MW600.00 g/mol
LogP4.78
Rot. Bonds3

About (4R,8S)-8-[4-[5-chloro-2-[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-[5-chloro-2-[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 134535196) has the molecular formula C28H25ClF3N7O3 and a molecular weight of 600.00 g/mol. Its IUPAC name is (4R,8S)-8-[4-[5-chloro-2-[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-[5-chloro-2-[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 CID134535196
Molecular FormulaC28H25ClF3N7O3
Molecular Weight600.00 g/mol
Exact Mass599.17
IUPAC Name(4R,8S)-8-[4-[5-chloro-2-[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(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)C(=O)NCc2ccccc2NC1=O
InChIInChI=1S/C28H25ClF3N7O3/c1-16-5-4-8-23(27(42)33-13-17-6-2-3-7-20(17)35-26(16)41)38-15-34-21(12-25(38)40)19-11-18(29)9-10-22(19)39-14-24(36-37-39)28(30,31)32/h2-3,6-7,9-12,14-16,23H,4-5,8,13H2,1H3,(H,33,42)(H,35,41)/t16-,23+/m1/s1
InChIKeyXBCYWQRZRKDMRU-MWTRTKDXSA-N
XLogP4.78
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.00
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4R,8S)-8-[4-[5-chloro-2-[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-[5-chloro-2-[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-[5-chloro-2-[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 134535196) is (4R,8S)-8-[4-[5-chloro-2-[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-[5-chloro-2-[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-[5-chloro-2-[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(-c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)cc2=O)C(=O)NCc2ccccc2NC1=O.
What is the InChIKey of (4R,8S)-8-[4-[5-chloro-2-[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 XBCYWQRZRKDMRU-MWTRTKDXSA-N. The full InChI is InChI=1S/C28H25ClF3N7O3/c1-16-5-4-8-23(27(42)33-13-17-6-2-3-7-20(17)35-26(16)41)38-15-34-21(12-25(38)40)19-11-18(29)9-10-22(19)39-14-24(36-37-39)28(30,31)32/h2-3,6-7,9-12,14-16,23H,4-5,8,13H2,1H3,(H,33,42)(H,35,41)/t16-,23+/m1/s1.
What are the key properties of (4R,8S)-8-[4-[5-chloro-2-[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-[5-chloro-2-[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 600.00 g/mol, XLogP of 4.78, 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-[5-chloro-2-[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 134535196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).