2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

C30H30F6N4O7 — CID 25061666

IUPAC2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)F)n3-c3ccc(OC(F)(F)F)cc32)c1OC
InChIInChI=1S/C30H30F6N4O7/c1-3-45-21-6-4-5-18(26(21)44-2)25-19-14-17(47-30(34,35)36)7-8-20(19)40-27(37-38-28(40)29(31,32)33)22(46-25)15-23(41)39-11-9-16(10-12-39)13-24(42)43/h4-8,14,16,22,25H,3,9-13,15H2,1-2H3,(H,42,43)/t22-,25-/m1/s1
InChIKeyGPSKRTFTWCMDEG-RCZVLFRGSA-N
MW672.58 g/mol
LogP5.86
Rot. Bonds9

About 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid (PubChem CID 25061666) has the molecular formula C30H30F6N4O7 and a molecular weight of 672.58 g/mol. Its IUPAC name is 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
PubChem CID25061666
Molecular FormulaC30H30F6N4O7
Molecular Weight672.58 g/mol
Exact Mass672.20
IUPAC Name2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)F)n3-c3ccc(OC(F)(F)F)cc32)c1OC
InChIInChI=1S/C30H30F6N4O7/c1-3-45-21-6-4-5-18(26(21)44-2)25-19-14-17(47-30(34,35)36)7-8-20(19)40-27(37-38-28(40)29(31,32)33)22(46-25)15-23(41)39-11-9-16(10-12-39)13-24(42)43/h4-8,14,16,22,25H,3,9-13,15H2,1-2H3,(H,42,43)/t22-,25-/m1/s1
InChIKeyGPSKRTFTWCMDEG-RCZVLFRGSA-N
XLogP5.86
TPSA125.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.58
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid (CID 25061666) is 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid is CCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)F)n3-c3ccc(OC(F)(F)F)cc32)c1OC.
What is the InChIKey of 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is GPSKRTFTWCMDEG-RCZVLFRGSA-N. The full InChI is InChI=1S/C30H30F6N4O7/c1-3-45-21-6-4-5-18(26(21)44-2)25-19-14-17(47-30(34,35)36)7-8-20(19)40-27(37-38-28(40)29(31,32)33)22(46-25)15-23(41)39-11-9-16(10-12-39)13-24(42)43/h4-8,14,16,22,25H,3,9-13,15H2,1-2H3,(H,42,43)/t22-,25-/m1/s1.
What are the key properties of 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 672.58 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(4R,6S)-6-(3-ethoxy-2-methoxyphenyl)-8-(trifluoromethoxy)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25061666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).