4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one

C26H31F3N6O4 — CID 110163342

IUPAC4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
SMILESC[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C26H31F3N6O4/c1-24(38)16-25(39-15-19(24)35-12-8-20(30)32-23(35)37)9-13-33(14-10-25)21(36)7-4-11-34-18-6-3-2-5-17(18)31-22(34)26(27,28)29/h2-3,5-6,8,12,19,38H,4,7,9-11,13-16H2,1H3,(H2,30,32,37)/t19-,24-/m1/s1
InChIKeyBAVZTUYFQKDFOT-NTKDMRAZSA-N
MW548.57 g/mol
LogP2.75
Rot. Bonds5

About 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one

4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one (PubChem CID 110163342) has the molecular formula C26H31F3N6O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
PubChem CID110163342
Molecular FormulaC26H31F3N6O4
Molecular Weight548.57 g/mol
Exact Mass548.24
IUPAC Name4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one
SMILESC[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C26H31F3N6O4/c1-24(38)16-25(39-15-19(24)35-12-8-20(30)32-23(35)37)9-13-33(14-10-25)21(36)7-4-11-34-18-6-3-2-5-17(18)31-22(34)26(27,28)29/h2-3,5-6,8,12,19,38H,4,7,9-11,13-16H2,1H3,(H2,30,32,37)/t19-,24-/m1/s1
InChIKeyBAVZTUYFQKDFOT-NTKDMRAZSA-N
XLogP2.75
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one (CID 110163342) is 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one is C[C@@]1(O)CC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)OC[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
The InChIKey is BAVZTUYFQKDFOT-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H31F3N6O4/c1-24(38)16-25(39-15-19(24)35-12-8-20(30)32-23(35)37)9-13-33(14-10-25)21(36)7-4-11-34-18-6-3-2-5-17(18)31-22(34)26(27,28)29/h2-3,5-6,8,12,19,38H,4,7,9-11,13-16H2,1H3,(H2,30,32,37)/t19-,24-/m1/s1.
What are the key properties of 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one?
4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one has a molecular weight of 548.57 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3R,4R)-4-hydroxy-4-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-3-yl]pyrimidin-2-one is sourced from PubChem (CID 110163342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).