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

C22H24F3N5O4 — CID 110163185

IUPAC1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CCN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H24F3N5O4/c1-21(34)9-12-28(13-16(21)30-11-8-17(31)27-20(30)33)18(32)7-4-10-29-15-6-3-2-5-14(15)26-19(29)22(23,24)25/h2-3,5-6,8,11,16,34H,4,7,9-10,12-13H2,1H3,(H,27,31,33)/t16-,21-/m1/s1
InChIKeyMJHPPGQUHWVNIQ-IIBYNOLFSA-N
MW479.46 g/mol
LogP1.91
Rot. Bonds5

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

1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione (PubChem CID 110163185) has the molecular formula C22H24F3N5O4 and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione
PubChem CID110163185
Molecular FormulaC22H24F3N5O4
Molecular Weight479.46 g/mol
Exact Mass479.18
IUPAC Name1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CCN(C(=O)CCCn2c(C(F)(F)F)nc3ccccc32)C[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C22H24F3N5O4/c1-21(34)9-12-28(13-16(21)30-11-8-17(31)27-20(30)33)18(32)7-4-10-29-15-6-3-2-5-14(15)26-19(29)22(23,24)25/h2-3,5-6,8,11,16,34H,4,7,9-10,12-13H2,1H3,(H,27,31,33)/t16-,21-/m1/s1
InChIKeyMJHPPGQUHWVNIQ-IIBYNOLFSA-N
XLogP1.91
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 51.91
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-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione (CID 110163185) is 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione is C[C@@]1(O)CCN(C(=O)CCCn2c(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-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione?
The InChIKey is MJHPPGQUHWVNIQ-IIBYNOLFSA-N. The full InChI is InChI=1S/C22H24F3N5O4/c1-21(34)9-12-28(13-16(21)30-11-8-17(31)27-20(30)33)18(32)7-4-10-29-15-6-3-2-5-14(15)26-19(29)22(23,24)25/h2-3,5-6,8,11,16,34H,4,7,9-10,12-13H2,1H3,(H,27,31,33)/t16-,21-/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione?
1-[(3R,4R)-4-hydroxy-4-methyl-1-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione has a molecular weight of 479.46 g/mol, XLogP of 1.91, 5 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-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]piperidin-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).