5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

C26H29F4N5O5 — CID 110163368

IUPAC5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C26H29F4N5O5/c1-24(39)15-25(40-14-19(24)35-13-16(27)21(37)32-23(35)38)8-11-33(12-9-25)20(36)7-4-10-34-18-6-3-2-5-17(18)31-22(34)26(28,29)30/h2-3,5-6,13,19,39H,4,7-12,14-15H2,1H3,(H,32,37,38)/t19-,24-/m1/s1
InChIKeyQGONKCVAULUHIP-NTKDMRAZSA-N
MW567.54 g/mol
LogP2.60
Rot. Bonds5

About 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione

5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (PubChem CID 110163368) has the molecular formula C26H29F4N5O5 and a molecular weight of 567.54 g/mol. Its IUPAC name is 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
PubChem CID110163368
Molecular FormulaC26H29F4N5O5
Molecular Weight567.54 g/mol
Exact Mass567.21
IUPAC Name5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione
SMILESC[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C26H29F4N5O5/c1-24(39)15-25(40-14-19(24)35-13-16(27)21(37)32-23(35)38)8-11-33(12-9-25)20(36)7-4-10-34-18-6-3-2-5-17(18)31-22(34)26(28,29)30/h2-3,5-6,13,19,39H,4,7-12,14-15H2,1H3,(H,32,37,38)/t19-,24-/m1/s1
InChIKeyQGONKCVAULUHIP-NTKDMRAZSA-N
XLogP2.60
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?
The IUPAC name of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione (CID 110163368) is 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?
The canonical SMILES for 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is C[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?
The InChIKey is QGONKCVAULUHIP-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H29F4N5O5/c1-24(39)15-25(40-14-19(24)35-13-16(27)21(37)32-23(35)38)8-11-33(12-9-25)20(36)7-4-10-34-18-6-3-2-5-17(18)31-22(34)26(28,29)30/h2-3,5-6,13,19,39H,4,7-12,14-15H2,1H3,(H,32,37,38)/t19-,24-/m1/s1.
What are the key properties of 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione?
5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione has a molecular weight of 567.54 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).