1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C21H26FN3O2 — CID 52525521

IUPAC1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CN1CCCC1)NC[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C21H26FN3O2/c22-19-9-5-8-16(12-19)20(26)14-24-21(27)23-13-17-6-1-2-7-18(17)15-25-10-3-4-11-25/h1-2,5-9,12,20,26H,3-4,10-11,13-15H2,(H2,23,24,27)/t20-/m1/s1
InChIKeyPJPGKSCEDGWOAJ-HXUWFJFHSA-N
MW371.46 g/mol
LogP2.95
Rot. Bonds7

About 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 52525521) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID52525521
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccccc1CN1CCCC1)NC[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C21H26FN3O2/c22-19-9-5-8-16(12-19)20(26)14-24-21(27)23-13-17-6-1-2-7-18(17)15-25-10-3-4-11-25/h1-2,5-9,12,20,26H,3-4,10-11,13-15H2,(H2,23,24,27)/t20-/m1/s1
InChIKeyPJPGKSCEDGWOAJ-HXUWFJFHSA-N
XLogP2.95
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 52525521) is 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1ccccc1CN1CCCC1)NC[C@@H](O)c1cccc(F)c1.
What is the InChIKey of 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is PJPGKSCEDGWOAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-19-9-5-8-16(12-19)20(26)14-24-21(27)23-13-17-6-1-2-7-18(17)15-25-10-3-4-11-25/h1-2,5-9,12,20,26H,3-4,10-11,13-15H2,(H2,23,24,27)/t20-/m1/s1.
What are the key properties of 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 371.46 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 52525521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).