1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione

C20H20F3N5O4 — CID 110163190

IUPAC1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H20F3N5O4/c1-19(32)7-9-26(10-14(19)27-8-6-15(29)25-18(27)31)16(30)11-28-13-5-3-2-4-12(13)24-17(28)20(21,22)23/h2-6,8,14,32H,7,9-11H2,1H3,(H,25,29,31)/t14-,19-/m1/s1
InChIKeyGTCOHYLJNQJFHJ-AUUYWEPGSA-N
MW451.41 g/mol
LogP1.13
Rot. Bonds3

About 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione

1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione (PubChem CID 110163190) has the molecular formula C20H20F3N5O4 and a molecular weight of 451.41 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione
PubChem CID110163190
Molecular FormulaC20H20F3N5O4
Molecular Weight451.41 g/mol
Exact Mass451.15
IUPAC Name1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H20F3N5O4/c1-19(32)7-9-26(10-14(19)27-8-6-15(29)25-18(27)31)16(30)11-28-13-5-3-2-4-12(13)24-17(28)20(21,22)23/h2-6,8,14,32H,7,9-11H2,1H3,(H,25,29,31)/t14-,19-/m1/s1
InChIKeyGTCOHYLJNQJFHJ-AUUYWEPGSA-N
XLogP1.13
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione (CID 110163190) is 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione is C[C@@]1(O)CCN(C(=O)Cn2c(C(F)(F)F)nc3ccccc32)C[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione?
The InChIKey is GTCOHYLJNQJFHJ-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H20F3N5O4/c1-19(32)7-9-26(10-14(19)27-8-6-15(29)25-18(27)31)16(30)11-28-13-5-3-2-4-12(13)24-17(28)20(21,22)23/h2-6,8,14,32H,7,9-11H2,1H3,(H,25,29,31)/t14-,19-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione?
1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione has a molecular weight of 451.41 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperidin-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).