1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea

C17H18FN3O2S — CID 40913216

IUPAC1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FN3O2S/c18-13-3-5-14(6-4-13)21-11-12(8-16(21)22)9-19-17(23)20-10-15-2-1-7-24-15/h1-7,12H,8-11H2,(H2,19,20,23)/t12-/m1/s1
InChIKeyFCZMPYIFLGGWMZ-GFCCVEGCSA-N
MW347.42 g/mol
LogP2.74
Rot. Bonds5

About 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea

1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 40913216) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
PubChem CID40913216
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
SMILESO=C(NCc1cccs1)NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C17H18FN3O2S/c18-13-3-5-14(6-4-13)21-11-12(8-16(21)22)9-19-17(23)20-10-15-2-1-7-24-15/h1-7,12H,8-11H2,(H2,19,20,23)/t12-/m1/s1
InChIKeyFCZMPYIFLGGWMZ-GFCCVEGCSA-N
XLogP2.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 40912799
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266
1-[(4-chlorophenyl)methyl]-3-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 40913218
1-(4-fluorophenyl)-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920080
N-[[(3S)-1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]-2-thiophen-2-ylacetamide
CID 40897485
1-[(1-benzyl-5-oxopyrrolidin-3-yl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920317
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]thiophene-2-sulfonamide
CID 16919684
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]urea
CID 16920106
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-[(4-fluorophenyl)methyl]urea
CID 40922715
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805226
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 40805232
(3S)-1-(4-fluorophenyl)-5-oxo-N-(2-thiophen-2-ylethyl)pyrrolidine-3-carboxamide
CID 93017466

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The IUPAC name of 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea (CID 40913216) is 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea.
What is the SMILES notation for 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The canonical SMILES for 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)NC[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
The InChIKey is FCZMPYIFLGGWMZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c18-13-3-5-14(6-4-13)21-11-12(8-16(21)22)9-19-17(23)20-10-15-2-1-7-24-15/h1-7,12H,8-11H2,(H2,19,20,23)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea?
1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 347.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 40913216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).