1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea

C23H22F3N5O5 — CID 71459057

IUPAC1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22F3N5O5/c1-12-11-31(22(35)30-20(12)33)19-8-16(32)17(36-19)10-28-21(34)29-15-5-2-13(3-6-15)14-4-7-18(27-9-14)23(24,25)26/h2-7,9,11,16-17,19,32H,8,10H2,1H3,(H2,28,29,34)(H,30,33,35)/t16-,17+,19-/m0/s1
InChIKeyGJDWVIDKCMAPJQ-SCTDSRPQSA-N
MW505.45 g/mol
LogP2.40
Rot. Bonds5

About 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea (PubChem CID 71459057) has the molecular formula C23H22F3N5O5 and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea.

Molecular Properties

Compound Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea
PubChem CID71459057
Molecular FormulaC23H22F3N5O5
Molecular Weight505.45 g/mol
Exact Mass505.16
IUPAC Name1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C23H22F3N5O5/c1-12-11-31(22(35)30-20(12)33)19-8-16(32)17(36-19)10-28-21(34)29-15-5-2-13(3-6-15)14-4-7-18(27-9-14)23(24,25)26/h2-7,9,11,16-17,19,32H,8,10H2,1H3,(H2,28,29,34)(H,30,33,35)/t16-,17+,19-/m0/s1
InChIKeyGJDWVIDKCMAPJQ-SCTDSRPQSA-N
XLogP2.40
TPSA138.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
The IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea (CID 71459057) is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea.
What is the SMILES notation for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
The canonical SMILES for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(-c4ccc(C(F)(F)F)nc4)cc3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
The InChIKey is GJDWVIDKCMAPJQ-SCTDSRPQSA-N. The full InChI is InChI=1S/C23H22F3N5O5/c1-12-11-31(22(35)30-20(12)33)19-8-16(32)17(36-19)10-28-21(34)29-15-5-2-13(3-6-15)14-4-7-18(27-9-14)23(24,25)26/h2-7,9,11,16-17,19,32H,8,10H2,1H3,(H2,28,29,34)(H,30,33,35)/t16-,17+,19-/m0/s1.
What are the key properties of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea?
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea has a molecular weight of 505.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 71459057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).