1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea

C17H17F3N2O2 — CID 95981537

IUPAC1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)cc1F)N[C@@H](CCCO)c1ccccc1
InChIInChI=1S/C17H17F3N2O2/c18-12-9-14(20)16(10-13(12)19)22-17(24)21-15(7-4-8-23)11-5-2-1-3-6-11/h1-3,5-6,9-10,15,23H,4,7-8H2,(H2,21,22,24)/t15-/m0/s1
InChIKeyPUFCYVACJGOAOA-HNNXBMFYSA-N
MW338.33 g/mol
LogP3.74
Rot. Bonds6

About 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea

1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea (PubChem CID 95981537) has the molecular formula C17H17F3N2O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea
PubChem CID95981537
Molecular FormulaC17H17F3N2O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)cc1F)N[C@@H](CCCO)c1ccccc1
InChIInChI=1S/C17H17F3N2O2/c18-12-9-14(20)16(10-13(12)19)22-17(24)21-15(7-4-8-23)11-5-2-1-3-6-11/h1-3,5-6,9-10,15,23H,4,7-8H2,(H2,21,22,24)/t15-/m0/s1
InChIKeyPUFCYVACJGOAOA-HNNXBMFYSA-N
XLogP3.74
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea (CID 95981537) is 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea is O=C(Nc1cc(F)c(F)cc1F)N[C@@H](CCCO)c1ccccc1.
What is the InChIKey of 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea?
The InChIKey is PUFCYVACJGOAOA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F3N2O2/c18-12-9-14(20)16(10-13(12)19)22-17(24)21-15(7-4-8-23)11-5-2-1-3-6-11/h1-3,5-6,9-10,15,23H,4,7-8H2,(H2,21,22,24)/t15-/m0/s1.
What are the key properties of 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea?
1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea has a molecular weight of 338.33 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4-hydroxy-1-phenylbutyl]-3-(2,4,5-trifluorophenyl)urea is sourced from PubChem (CID 95981537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).