1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C21H33F3N4O6 — CID 155995681

IUPAC1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C21H33F3N4O6/c1-15(29)27-9-5-8-26(19(31)13-28-10-6-18(25-28)21(22,23)24)7-3-4-11-34-14-16(30)20(32)17(12-27)33-2/h6,10,16-17,20,30,32H,3-5,7-9,11-14H2,1-2H3/t16-,17-,20-/m0/s1
InChIKeySLNJAGWTSVLMJF-ZWOKBUDYSA-N
MW494.51 g/mol
LogP0.52
Rot. Bonds3

About 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 155995681) has the molecular formula C21H33F3N4O6 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID155995681
Molecular FormulaC21H33F3N4O6
Molecular Weight494.51 g/mol
Exact Mass494.24
IUPAC Name1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCO[C@H]1CN(C(C)=O)CCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCOC[C@H](O)[C@@H]1O
InChIInChI=1S/C21H33F3N4O6/c1-15(29)27-9-5-8-26(19(31)13-28-10-6-18(25-28)21(22,23)24)7-3-4-11-34-14-16(30)20(32)17(12-27)33-2/h6,10,16-17,20,30,32H,3-5,7-9,11-14H2,1-2H3/t16-,17-,20-/m0/s1
InChIKeySLNJAGWTSVLMJF-ZWOKBUDYSA-N
XLogP0.52
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 155995681) is 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is CO[C@H]1CN(C(C)=O)CCCN(C(=O)Cn2ccc(C(F)(F)F)n2)CCCCOC[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is SLNJAGWTSVLMJF-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H33F3N4O6/c1-15(29)27-9-5-8-26(19(31)13-28-10-6-18(25-28)21(22,23)24)7-3-4-11-34-14-16(30)20(32)17(12-27)33-2/h6,10,16-17,20,30,32H,3-5,7-9,11-14H2,1-2H3/t16-,17-,20-/m0/s1.
What are the key properties of 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 494.51 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12S,13S,14S)-10-acetyl-13,14-dihydroxy-12-methoxy-1-oxa-6,10-diazacyclopentadec-6-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 155995681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).