1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea

C22H28FN3O — CID 71460504

IUPAC1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
SMILESO=C(NC1CCCCC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C22H28FN3O/c23-19-9-8-17-12-16(6-7-18(17)13-19)14-26-11-10-21(15-26)25-22(27)24-20-4-2-1-3-5-20/h6-9,12-13,20-21H,1-5,10-11,14-15H2,(H2,24,25,27)/t21-/m1/s1
InChIKeyOPBFVYPMEXZXBT-OAQYLSRUSA-N
MW369.48 g/mol
LogP4.19
Rot. Bonds4

About 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea

1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea (PubChem CID 71460504) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
PubChem CID71460504
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
SMILESO=C(NC1CCCCC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C22H28FN3O/c23-19-9-8-17-12-16(6-7-18(17)13-19)14-26-11-10-21(15-26)25-22(27)24-20-4-2-1-3-5-20/h6-9,12-13,20-21H,1-5,10-11,14-15H2,(H2,24,25,27)/t21-/m1/s1
InChIKeyOPBFVYPMEXZXBT-OAQYLSRUSA-N
XLogP4.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea (CID 71460504) is 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea is O=C(NC1CCCCC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.
What is the InChIKey of 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The InChIKey is OPBFVYPMEXZXBT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28FN3O/c23-19-9-8-17-12-16(6-7-18(17)13-19)14-26-11-10-21(15-26)25-22(27)24-20-4-2-1-3-5-20/h6-9,12-13,20-21H,1-5,10-11,14-15H2,(H2,24,25,27)/t21-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea has a molecular weight of 369.48 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 71460504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).