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

C24H28F2N4O5 — CID 163117897

IUPAC1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1
InChIInChI=1S/C24H28F2N4O5/c25-15-4-6-18(7-5-15)29-8-10-30(11-9-29)21(31)13-19-22(32)23(33)20(35-19)14-27-24(34)28-17-3-1-2-16(26)12-17/h1-7,12,19-20,22-23,32-33H,8-11,13-14H2,(H2,27,28,34)/t19-,20-,22-,23+/m0/s1
InChIKeyAMDQBFLEARAQKI-BAMDZGJYSA-N
MW490.51 g/mol
LogP1.31
Rot. Bonds6

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

1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea (PubChem CID 163117897) has the molecular formula C24H28F2N4O5 and a molecular weight of 490.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
PubChem CID163117897
Molecular FormulaC24H28F2N4O5
Molecular Weight490.51 g/mol
Exact Mass490.20
IUPAC Name1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea
SMILESO=C(NC[C@@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1
InChIInChI=1S/C24H28F2N4O5/c25-15-4-6-18(7-5-15)29-8-10-30(11-9-29)21(31)13-19-22(32)23(33)20(35-19)14-27-24(34)28-17-3-1-2-16(26)12-17/h1-7,12,19-20,22-23,32-33H,8-11,13-14H2,(H2,27,28,34)/t19-,20-,22-,23+/m0/s1
InChIKeyAMDQBFLEARAQKI-BAMDZGJYSA-N
XLogP1.31
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 162804123
1-[[3,4-dihydroxy-5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-(3-fluorophenyl)urea
CID 74451379
N-[[(2R,3S,4S,5S)-3,4-dihydroxy-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxolan-2-yl]methyl]-3-fluorobenzamide
CID 40780658
2-ethyl-N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]butanamide
CID 40778186
N-[[(2R,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 40778180
N-[2-(dimethylamino)ethyl]-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]acetamide
CID 25390402
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-(2-methoxyethyl)acetamide
CID 40781592
1-(3-fluorophenyl)-3-[[(2R,4S,5S)-5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 40777171
1-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]-3-(3-fluorophenyl)urea
CID 4985094
1-[[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]oxolan-2-yl]methyl]-3-(4-methylphenyl)urea
CID 25390237
1-(3-fluorophenyl)-3-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 1058047
1-[[(2S,3S,4R,5S)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 162805097

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea (CID 163117897) is 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea is O=C(NC[C@@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
The InChIKey is AMDQBFLEARAQKI-BAMDZGJYSA-N. The full InChI is InChI=1S/C24H28F2N4O5/c25-15-4-6-18(7-5-15)29-8-10-30(11-9-29)21(31)13-19-22(32)23(33)20(35-19)14-27-24(34)28-17-3-1-2-16(26)12-17/h1-7,12,19-20,22-23,32-33H,8-11,13-14H2,(H2,27,28,34)/t19-,20-,22-,23+/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea?
1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea has a molecular weight of 490.51 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[[(2S,3S,4R,5S)-5-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]methyl]urea is sourced from PubChem (CID 163117897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).