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

C18H18ClF3N4O5 — CID 23636226

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18ClF3N4O5/c1-8-7-26(17(30)25-15(8)28)14-5-12(27)13(31-14)6-23-16(29)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14-/m0/s1
InChIKeyFIFLVFXOJCAQLR-MJBXVCDLSA-N
MW462.81 g/mol
LogP1.99
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea (PubChem CID 23636226) has the molecular formula C18H18ClF3N4O5 and a molecular weight of 462.81 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
PubChem CID23636226
Molecular FormulaC18H18ClF3N4O5
Molecular Weight462.81 g/mol
Exact Mass462.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea
SMILESCc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O
InChIInChI=1S/C18H18ClF3N4O5/c1-8-7-26(17(30)25-15(8)28)14-5-12(27)13(31-14)6-23-16(29)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14-/m0/s1
InChIKeyFIFLVFXOJCAQLR-MJBXVCDLSA-N
XLogP1.99
TPSA125.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea (CID 23636226) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea is Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
The InChIKey is FIFLVFXOJCAQLR-MJBXVCDLSA-N. The full InChI is InChI=1S/C18H18ClF3N4O5/c1-8-7-26(17(30)25-15(8)28)14-5-12(27)13(31-14)6-23-16(29)24-9-2-3-11(19)10(4-9)18(20,21)22/h2-4,7,12-14,27H,5-6H2,1H3,(H2,23,24,29)(H,25,28,30)/t12-,13+,14-/m0/s1.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea has a molecular weight of 462.81 g/mol, XLogP of 1.99, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]urea is sourced from PubChem (CID 23636226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).