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

C26H30F3N5O5 — CID 110163317

IUPAC1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESC[C@]1(O)COC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C26H30F3N5O5/c1-24(38)16-39-25(15-19(24)34-12-8-20(35)31-23(34)37)9-13-32(14-10-25)21(36)7-4-11-33-18-6-3-2-5-17(18)30-22(33)26(27,28)29/h2-3,5-6,8,12,19,38H,4,7,9-11,13-16H2,1H3,(H,31,35,37)/t19-,24-/m0/s1
InChIKeyJVSFNGFWNTULDQ-CYFREDJKSA-N
MW549.55 g/mol
LogP2.46
Rot. Bonds5

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

1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (PubChem CID 110163317) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
PubChem CID110163317
Molecular FormulaC26H30F3N5O5
Molecular Weight549.55 g/mol
Exact Mass549.22
IUPAC Name1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESC[C@]1(O)COC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C26H30F3N5O5/c1-24(38)16-39-25(15-19(24)34-12-8-20(35)31-23(34)37)9-13-32(14-10-25)21(36)7-4-11-33-18-6-3-2-5-17(18)30-22(33)26(27,28)29/h2-3,5-6,8,12,19,38H,4,7,9-11,13-16H2,1H3,(H,31,35,37)/t19-,24-/m0/s1
InChIKeyJVSFNGFWNTULDQ-CYFREDJKSA-N
XLogP2.46
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-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-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (CID 110163317) is 1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-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-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-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-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is C[C@]1(O)COC2(CCN(C(=O)CCCn3c(C(F)(F)F)nc4ccccc43)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The InChIKey is JVSFNGFWNTULDQ-CYFREDJKSA-N. The full InChI is InChI=1S/C26H30F3N5O5/c1-24(38)16-39-25(15-19(24)34-12-8-20(35)31-23(34)37)9-13-32(14-10-25)21(36)7-4-11-33-18-6-3-2-5-17(18)30-22(33)26(27,28)29/h2-3,5-6,8,12,19,38H,4,7,9-11,13-16H2,1H3,(H,31,35,37)/t19-,24-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione has a molecular weight of 549.55 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-3-methyl-9-[4-[2-(trifluoromethyl)benzimidazol-1-yl]butanoyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).