4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide

C21H21F6N7O4 — CID 177107947

IUPAC4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)(OC[C@@H](c1nc2ccc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2[nH]1)c1nonc1C(N)=O)C(F)(F)F
InChIInChI=1S/C21H21F6N7O4/c1-19(2,21(25,26)27)37-8-10(14-15(16(28)35)33-38-32-14)17-29-11-4-3-9(5-12(11)30-17)6-34-7-13(20(22,23)24)31-18(34)36/h3-5,10,13H,6-8H2,1-2H3,(H2,28,35)(H,29,30)(H,31,36)/t10-,13+/m1/s1
InChIKeyYRLCIAZFQZWHSL-MFKMUULPSA-N
MW549.43 g/mol
LogP2.99
Rot. Bonds8

About 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide

4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 177107947) has the molecular formula C21H21F6N7O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID177107947
Molecular FormulaC21H21F6N7O4
Molecular Weight549.43 g/mol
Exact Mass549.16
IUPAC Name4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCC(C)(OC[C@@H](c1nc2ccc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2[nH]1)c1nonc1C(N)=O)C(F)(F)F
InChIInChI=1S/C21H21F6N7O4/c1-19(2,21(25,26)27)37-8-10(14-15(16(28)35)33-38-32-14)17-29-11-4-3-9(5-12(11)30-17)6-34-7-13(20(22,23)24)31-18(34)36/h3-5,10,13H,6-8H2,1-2H3,(H2,28,35)(H,29,30)(H,31,36)/t10-,13+/m1/s1
InChIKeyYRLCIAZFQZWHSL-MFKMUULPSA-N
XLogP2.99
TPSA152.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide (CID 177107947) is 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide is CC(C)(OC[C@@H](c1nc2ccc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2[nH]1)c1nonc1C(N)=O)C(F)(F)F.
What is the InChIKey of 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is YRLCIAZFQZWHSL-MFKMUULPSA-N. The full InChI is InChI=1S/C21H21F6N7O4/c1-19(2,21(25,26)27)37-8-10(14-15(16(28)35)33-38-32-14)17-29-11-4-3-9(5-12(11)30-17)6-34-7-13(20(22,23)24)31-18(34)36/h3-5,10,13H,6-8H2,1-2H3,(H2,28,35)(H,29,30)(H,31,36)/t10-,13+/m1/s1.
What are the key properties of 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide?
4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 549.43 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[6-[[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-1H-benzimidazol-2-yl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 177107947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).