1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione

C23H24F3N5O5 — CID 110163308

IUPAC1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESC[C@]1(O)COC2(CCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H24F3N5O5/c1-21(35)12-36-22(11-16(21)31-7-4-17(32)29-20(31)34)5-8-30(9-6-22)18(33)13-2-3-14-15(10-13)28-19(27-14)23(24,25)26/h2-4,7,10,16,35H,5-6,8-9,11-12H2,1H3,(H,27,28)(H,29,32,34)/t16-,21-/m0/s1
InChIKeyQDDXKVJFOCRFRA-KKSFZXQISA-N
MW507.47 g/mol
LogP1.82
Rot. Bonds2

About 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione

1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (PubChem CID 110163308) has the molecular formula C23H24F3N5O5 and a molecular weight of 507.47 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
PubChem CID110163308
Molecular FormulaC23H24F3N5O5
Molecular Weight507.47 g/mol
Exact Mass507.17
IUPAC Name1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESC[C@]1(O)COC2(CCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H24F3N5O5/c1-21(35)12-36-22(11-16(21)31-7-4-17(32)29-20(31)34)5-8-30(9-6-22)18(33)13-2-3-14-15(10-13)28-19(27-14)23(24,25)26/h2-4,7,10,16,35H,5-6,8-9,11-12H2,1H3,(H,27,28)(H,29,32,34)/t16-,21-/m0/s1
InChIKeyQDDXKVJFOCRFRA-KKSFZXQISA-N
XLogP1.82
TPSA133.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.47
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (CID 110163308) is 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is C[C@]1(O)COC2(CCN(C(=O)c3ccc4nc(C(F)(F)F)[nH]c4c3)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The InChIKey is QDDXKVJFOCRFRA-KKSFZXQISA-N. The full InChI is InChI=1S/C23H24F3N5O5/c1-21(35)12-36-22(11-16(21)31-7-4-17(32)29-20(31)34)5-8-30(9-6-22)18(33)13-2-3-14-15(10-13)28-19(27-14)23(24,25)26/h2-4,7,10,16,35H,5-6,8-9,11-12H2,1H3,(H,27,28)(H,29,32,34)/t16-,21-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione has a molecular weight of 507.47 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-(trifluoromethyl)-3H-benzimidazole-5-carbonyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).