1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione

C21H22F3N5O5 — CID 110163050

IUPAC1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C21H22F3N5O5/c1-10-7-29(19(33)27-16(10)31)15-9-28(8-12(30)6-20(15,2)34)17(32)11-3-4-13-14(5-11)26-18(25-13)21(22,23)24/h3-5,7,12,15,30,34H,6,8-9H2,1-2H3,(H,25,26)(H,27,31,33)/t12-,15+,20+/m1/s1
InChIKeyILHHMQCSVGLBJC-RAJNIJHNSA-N
MW481.43 g/mol
LogP0.94
Rot. Bonds2

About 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione

1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 110163050) has the molecular formula C21H22F3N5O5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
PubChem CID110163050
Molecular FormulaC21H22F3N5O5
Molecular Weight481.43 g/mol
Exact Mass481.16
IUPAC Name1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn([C@H]2CN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O
InChIInChI=1S/C21H22F3N5O5/c1-10-7-29(19(33)27-16(10)31)15-9-28(8-12(30)6-20(15,2)34)17(32)11-3-4-13-14(5-11)26-18(25-13)21(22,23)24/h3-5,7,12,15,30,34H,6,8-9H2,1-2H3,(H,25,26)(H,27,31,33)/t12-,15+,20+/m1/s1
InChIKeyILHHMQCSVGLBJC-RAJNIJHNSA-N
XLogP0.94
TPSA144.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione (CID 110163050) is 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2CN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)C[C@H](O)C[C@]2(C)O)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
The InChIKey is ILHHMQCSVGLBJC-RAJNIJHNSA-N. The full InChI is InChI=1S/C21H22F3N5O5/c1-10-7-29(19(33)27-16(10)31)15-9-28(8-12(30)6-20(15,2)34)17(32)11-3-4-13-14(5-11)26-18(25-13)21(22,23)24/h3-5,7,12,15,30,34H,6,8-9H2,1-2H3,(H,25,26)(H,27,31,33)/t12-,15+,20+/m1/s1.
What are the key properties of 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione?
1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 481.43 g/mol, XLogP of 0.94, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S,6R)-4,6-dihydroxy-4-methyl-1-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]azepan-3-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 110163050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).