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

C25H31FN4O6 — CID 40778185

IUPAC1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H31FN4O6/c1-35-19-4-2-3-17(13-19)28-25(34)27-15-21-24(33)23(32)20(36-21)14-22(31)30-11-9-29(10-12-30)18-7-5-16(26)6-8-18/h2-8,13,20-21,23-24,32-33H,9-12,14-15H2,1H3,(H2,27,28,34)/t20-,21+,23-,24+/m0/s1
InChIKeyHBTYRTLBRIZCIP-SGKWCMOWSA-N
MW502.54 g/mol
LogP1.18
Rot. Bonds7

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

1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea (PubChem CID 40778185) has the molecular formula C25H31FN4O6 and a molecular weight of 502.54 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-(3-methoxyphenyl)urea.

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-(3-methoxyphenyl)urea
PubChem CID40778185
Molecular FormulaC25H31FN4O6
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Name1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C25H31FN4O6/c1-35-19-4-2-3-17(13-19)28-25(34)27-15-21-24(33)23(32)20(36-21)14-22(31)30-11-9-29(10-12-30)18-7-5-16(26)6-8-18/h2-8,13,20-21,23-24,32-33H,9-12,14-15H2,1H3,(H2,27,28,34)/t20-,21+,23-,24+/m0/s1
InChIKeyHBTYRTLBRIZCIP-SGKWCMOWSA-N
XLogP1.18
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea 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-(3-methoxyphenyl)urea?
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-(3-methoxyphenyl)urea (CID 40778185) is 1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea.
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-(3-methoxyphenyl)urea?
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-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC[C@H]2O[C@@H](CC(=O)N3CCN(c4ccc(F)cc4)CC3)[C@H](O)[C@@H]2O)c1.
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-(3-methoxyphenyl)urea?
The InChIKey is HBTYRTLBRIZCIP-SGKWCMOWSA-N. The full InChI is InChI=1S/C25H31FN4O6/c1-35-19-4-2-3-17(13-19)28-25(34)27-15-21-24(33)23(32)20(36-21)14-22(31)30-11-9-29(10-12-30)18-7-5-16(26)6-8-18/h2-8,13,20-21,23-24,32-33H,9-12,14-15H2,1H3,(H2,27,28,34)/t20-,21+,23-,24+/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-(3-methoxyphenyl)urea?
1-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-(3-methoxyphenyl)urea has a molecular weight of 502.54 g/mol, XLogP of 1.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 40778185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).