1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C16H23ClFN3O2 — CID 110012582

IUPAC1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H23ClFN3O2/c1-10(9-22)11(2)19-16(23)20-12-5-6-21(8-12)13-3-4-15(18)14(17)7-13/h3-4,7,10-12,22H,5-6,8-9H2,1-2H3,(H2,19,20,23)
InChIKeyWYKOQOYOMFNVAF-UHFFFAOYSA-N
MW343.83 g/mol
LogP2.37
Rot. Bonds5

About 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 110012582) has the molecular formula C16H23ClFN3O2 and a molecular weight of 343.83 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID110012582
Molecular FormulaC16H23ClFN3O2
Molecular Weight343.83 g/mol
Exact Mass343.15
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)NC1CCN(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H23ClFN3O2/c1-10(9-22)11(2)19-16(23)20-12-5-6-21(8-12)13-3-4-15(18)14(17)7-13/h3-4,7,10-12,22H,5-6,8-9H2,1-2H3,(H2,19,20,23)
InChIKeyWYKOQOYOMFNVAF-UHFFFAOYSA-N
XLogP2.37
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.83
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 110012582) is 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)NC1CCN(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is WYKOQOYOMFNVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3O2/c1-10(9-22)11(2)19-16(23)20-12-5-6-21(8-12)13-3-4-15(18)14(17)7-13/h3-4,7,10-12,22H,5-6,8-9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 343.83 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 110012582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).