(6R,9R,12S)-12-[(5-methyltriazol-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

C32H40F3N7O4 — CID 25115652

IUPAC(6R,9R,12S)-12-[(5-methyltriazol-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
SMILESCc1cnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C32H40F3N7O4/c1-20(2)28-31(45)39-26(19-42-21(3)18-38-41-42)29(43)37-13-7-10-23-9-4-5-12-27(23)46-15-14-36-25(30(44)40-28)17-22-8-6-11-24(16-22)32(33,34)35/h4-6,8-9,11-12,16,18,20,25-26,28,36H,7,10,13-15,17,19H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t25-,26+,28-/m1/s1
InChIKeyRHMBCCONNACJFV-FULLSBAXSA-N
MW643.71 g/mol
LogP2.57
Rot. Bonds5

About (6R,9R,12S)-12-[(5-methyltriazol-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-[(5-methyltriazol-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 25115652) has the molecular formula C32H40F3N7O4 and a molecular weight of 643.71 g/mol. Its IUPAC name is (6R,9R,12S)-12-[(5-methyltriazol-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-[(5-methyltriazol-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 CID25115652
Molecular FormulaC32H40F3N7O4
Molecular Weight643.71 g/mol
Exact Mass643.31
IUPAC Name(6R,9R,12S)-12-[(5-methyltriazol-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
SMILESCc1cnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O
InChIInChI=1S/C32H40F3N7O4/c1-20(2)28-31(45)39-26(19-42-21(3)18-38-41-42)29(43)37-13-7-10-23-9-4-5-12-27(23)46-15-14-36-25(30(44)40-28)17-22-8-6-11-24(16-22)32(33,34)35/h4-6,8-9,11-12,16,18,20,25-26,28,36H,7,10,13-15,17,19H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t25-,26+,28-/m1/s1
InChIKeyRHMBCCONNACJFV-FULLSBAXSA-N
XLogP2.57
TPSA139.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.71
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6R,9R,12S)-12-[(5-methyltriazol-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-[(5-methyltriazol-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-[(5-methyltriazol-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 25115652) is (6R,9R,12S)-12-[(5-methyltriazol-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-[(5-methyltriazol-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-[(5-methyltriazol-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 Cc1cnnn1C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)NCCOc2ccccc2CCCNC1=O.
What is the InChIKey of (6R,9R,12S)-12-[(5-methyltriazol-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 RHMBCCONNACJFV-FULLSBAXSA-N. The full InChI is InChI=1S/C32H40F3N7O4/c1-20(2)28-31(45)39-26(19-42-21(3)18-38-41-42)29(43)37-13-7-10-23-9-4-5-12-27(23)46-15-14-36-25(30(44)40-28)17-22-8-6-11-24(16-22)32(33,34)35/h4-6,8-9,11-12,16,18,20,25-26,28,36H,7,10,13-15,17,19H2,1-3H3,(H,37,43)(H,39,45)(H,40,44)/t25-,26+,28-/m1/s1.
What are the key properties of (6R,9R,12S)-12-[(5-methyltriazol-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-[(5-methyltriazol-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 643.71 g/mol, XLogP of 2.57, 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-[(5-methyltriazol-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 25115652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).