(6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C33H42F3N7O4 — CID 25115654

IUPAC(6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCc1nnn(C[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)NCCOc3ccccc3CCCNC2=O)c1C
InChIInChI=1S/C33H42F3N7O4/c1-20(2)29-32(46)39-27(19-43-22(4)21(3)41-42-43)30(44)38-14-8-11-24-10-5-6-13-28(24)47-16-15-37-26(31(45)40-29)18-23-9-7-12-25(17-23)33(34,35)36/h5-7,9-10,12-13,17,20,26-27,29,37H,8,11,14-16,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)/t26-,27+,29-/m1/s1
InChIKeyNFDQGTPOMHRTLM-IUAQSZDVSA-N
MW657.74 g/mol
LogP2.88
Rot. Bonds5

About (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 25115654) has the molecular formula C33H42F3N7O4 and a molecular weight of 657.74 g/mol. Its IUPAC name is (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

Compound Name(6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
PubChem CID25115654
Molecular FormulaC33H42F3N7O4
Molecular Weight657.74 g/mol
Exact Mass657.33
IUPAC Name(6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
SMILESCc1nnn(C[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)NCCOc3ccccc3CCCNC2=O)c1C
InChIInChI=1S/C33H42F3N7O4/c1-20(2)29-32(46)39-27(19-43-22(4)21(3)41-42-43)30(44)38-14-8-11-24-10-5-6-13-28(24)47-16-15-37-26(31(45)40-29)18-23-9-7-12-25(17-23)33(34,35)36/h5-7,9-10,12-13,17,20,26-27,29,37H,8,11,14-16,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)/t26-,27+,29-/m1/s1
InChIKeyNFDQGTPOMHRTLM-IUAQSZDVSA-N
XLogP2.88
TPSA139.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.74
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The IUPAC name of (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 25115654) is (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.
What is the SMILES notation for (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The canonical SMILES for (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is Cc1nnn(C[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)NCCOc3ccccc3CCCNC2=O)c1C.
What is the InChIKey of (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
The InChIKey is NFDQGTPOMHRTLM-IUAQSZDVSA-N. The full InChI is InChI=1S/C33H42F3N7O4/c1-20(2)29-32(46)39-27(19-43-22(4)21(3)41-42-43)30(44)38-14-8-11-24-10-5-6-13-28(24)47-16-15-37-26(31(45)40-29)18-23-9-7-12-25(17-23)33(34,35)36/h5-7,9-10,12-13,17,20,26-27,29,37H,8,11,14-16,18-19H2,1-4H3,(H,38,44)(H,39,46)(H,40,45)/t26-,27+,29-/m1/s1.
What are the key properties of (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?
(6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 657.74 g/mol, XLogP of 2.88, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12S)-12-[(4,5-dimethyltriazol-1-yl)methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 25115654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).