(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione

C30H30ClF3N6O3 — CID 134519930

IUPAC(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESCC1NC(=O)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=CC2=O)CCC[C@@H](C)C(=O)Nc2ccccc21
InChIInChI=1S/C30H30ClF3N6O3/c1-17-6-5-9-25(29(43)35-18(2)21-7-3-4-8-23(21)36-28(17)42)39-13-12-19(14-27(39)41)22-15-20(31)10-11-24(22)40-16-26(37-38-40)30(32,33)34/h3-4,7-8,10-11,14-18,25H,5-6,9,12-13H2,1-2H3,(H,35,43)(H,36,42)/t17-,18?,25+/m1/s1
InChIKeyDCZVMKOQBSQJQH-ZTXIOURESA-N
MW615.06 g/mol
LogP5.56
Rot. Bonds3

About (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (PubChem CID 134519930) has the molecular formula C30H30ClF3N6O3 and a molecular weight of 615.06 g/mol. Its IUPAC name is (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
PubChem CID134519930
Molecular FormulaC30H30ClF3N6O3
Molecular Weight615.06 g/mol
Exact Mass614.20
IUPAC Name(4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione
SMILESCC1NC(=O)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=CC2=O)CCC[C@@H](C)C(=O)Nc2ccccc21
InChIInChI=1S/C30H30ClF3N6O3/c1-17-6-5-9-25(29(43)35-18(2)21-7-3-4-8-23(21)36-28(17)42)39-13-12-19(14-27(39)41)22-15-20(31)10-11-24(22)40-16-26(37-38-40)30(32,33)34/h3-4,7-8,10-11,14-18,25H,5-6,9,12-13H2,1-2H3,(H,35,43)(H,36,42)/t17-,18?,25+/m1/s1
InChIKeyDCZVMKOQBSQJQH-ZTXIOURESA-N
XLogP5.56
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.06
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione (CID 134519930) is (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is CC1NC(=O)[C@@H](N2CCC(c3cc(Cl)ccc3-n3cc(C(F)(F)F)nn3)=CC2=O)CCC[C@@H](C)C(=O)Nc2ccccc21.
What is the InChIKey of (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione?
The InChIKey is DCZVMKOQBSQJQH-ZTXIOURESA-N. The full InChI is InChI=1S/C30H30ClF3N6O3/c1-17-6-5-9-25(29(43)35-18(2)21-7-3-4-8-23(21)36-28(17)42)39-13-12-19(14-27(39)41)22-15-20(31)10-11-24(22)40-16-26(37-38-40)30(32,33)34/h3-4,7-8,10-11,14-18,25H,5-6,9,12-13H2,1-2H3,(H,35,43)(H,36,42)/t17-,18?,25+/m1/s1.
What are the key properties of (4R,8S)-8-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione has a molecular weight of 615.06 g/mol, XLogP of 5.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-oxo-2,3-dihydropyridin-1-yl]-4,11-dimethyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-triene-3,9-dione is sourced from PubChem (CID 134519930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).