1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

C21H31FN4O5 — CID 40778182

IUPAC1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H31FN4O5/c1-13(2)24-21(30)23-12-17-20(29)19(28)16(31-17)11-18(27)26-9-7-25(8-10-26)15-5-3-14(22)4-6-15/h3-6,13,16-17,19-20,28-29H,7-12H2,1-2H3,(H2,23,24,30)/t16-,17+,19-,20+/m0/s1
InChIKeyPHUPLFZKOULZQU-KVPLUYHFSA-N
MW438.50 g/mol
LogP0.06
Rot. Bonds6

About 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea

1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (PubChem CID 40778182) has the molecular formula C21H31FN4O5 and a molecular weight of 438.50 g/mol. Its IUPAC name is 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
PubChem CID40778182
Molecular FormulaC21H31FN4O5
Molecular Weight438.50 g/mol
Exact Mass438.23
IUPAC Name1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H31FN4O5/c1-13(2)24-21(30)23-12-17-20(29)19(28)16(31-17)11-18(27)26-9-7-25(8-10-26)15-5-3-14(22)4-6-15/h3-6,13,16-17,19-20,28-29H,7-12H2,1-2H3,(H2,23,24,30)/t16-,17+,19-,20+/m0/s1
InChIKeyPHUPLFZKOULZQU-KVPLUYHFSA-N
XLogP0.06
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea (CID 40778182) is 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
The InChIKey is PHUPLFZKOULZQU-KVPLUYHFSA-N. The full InChI is InChI=1S/C21H31FN4O5/c1-13(2)24-21(30)23-12-17-20(29)19(28)16(31-17)11-18(27)26-9-7-25(8-10-26)15-5-3-14(22)4-6-15/h3-6,13,16-17,19-20,28-29H,7-12H2,1-2H3,(H2,23,24,30)/t16-,17+,19-,20+/m0/s1.
What are the key properties of 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea?
1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea has a molecular weight of 438.50 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 40778182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).