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

C24H26F3N5O5 — CID 110163326

IUPAC1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESC[C@]1(O)COC2(CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H26F3N5O5/c1-22(36)14-37-23(12-17(22)31-9-6-18(33)29-21(31)35)7-10-30(11-8-23)19(34)13-32-16-5-3-2-4-15(16)28-20(32)24(25,26)27/h2-6,9,17,36H,7-8,10-14H2,1H3,(H,29,33,35)/t17-,22-/m0/s1
InChIKeyGMSKDEBTTFNVOW-JTSKRJEESA-N
MW521.50 g/mol
LogP1.68
Rot. Bonds3

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

1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (PubChem CID 110163326) has the molecular formula C24H26F3N5O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-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-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
PubChem CID110163326
Molecular FormulaC24H26F3N5O5
Molecular Weight521.50 g/mol
Exact Mass521.19
IUPAC Name1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione
SMILESC[C@]1(O)COC2(CCN(C(=O)Cn3c(C(F)(F)F)nc4ccccc43)CC2)C[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C24H26F3N5O5/c1-22(36)14-37-23(12-17(22)31-9-6-18(33)29-21(31)35)7-10-30(11-8-23)19(34)13-32-16-5-3-2-4-15(16)28-20(32)24(25,26)27/h2-6,9,17,36H,7-8,10-14H2,1H3,(H,29,33,35)/t17-,22-/m0/s1
InChIKeyGMSKDEBTTFNVOW-JTSKRJEESA-N
XLogP1.68
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 51.68
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-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-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-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione (CID 110163326) is 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-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-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-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-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is C[C@]1(O)COC2(CCN(C(=O)Cn3c(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-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
The InChIKey is GMSKDEBTTFNVOW-JTSKRJEESA-N. The full InChI is InChI=1S/C24H26F3N5O5/c1-22(36)14-37-23(12-17(22)31-9-6-18(33)29-21(31)35)7-10-30(11-8-23)19(34)13-32-16-5-3-2-4-15(16)28-20(32)24(25,26)27/h2-6,9,17,36H,7-8,10-14H2,1H3,(H,29,33,35)/t17-,22-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione?
1-[(3R,4S)-3-hydroxy-3-methyl-9-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione has a molecular weight of 521.50 g/mol, XLogP of 1.68, 3 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-[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 110163326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).