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

C22H22FN3O — CID 71455028

IUPAC1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C22H22FN3O/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/h1-9,12-13,21H,10-11,14-15H2,(H2,24,25,27)/t21-/m1/s1
InChIKeyRDMCKQZPMJRRCU-OAQYLSRUSA-N
MW363.44 g/mol
LogP4.37
Rot. Bonds4

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

1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea (PubChem CID 71455028) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea
PubChem CID71455028
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea
SMILESO=C(Nc1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C22H22FN3O/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/h1-9,12-13,21H,10-11,14-15H2,(H2,24,25,27)/t21-/m1/s1
InChIKeyRDMCKQZPMJRRCU-OAQYLSRUSA-N
XLogP4.37
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-naphthalen-1-ylurea
CID 24768230
N-(2-fluorophenyl)-N'-(1,2,3,4-tetrahydro-1-naphthalenyl)urea
CID 2812537
(3R,4R)-3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)piperidine-1-carboxamide
CID 16202915
N-[2-[1-(3-fluorophenyl)-2-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide
CID 131635533
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 10530375
(2S)-2-N-[(2S)-1-[benzyl(methyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 10769059
N-(4-fluorophenyl)-3-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 3412464
1-(1-Naphthalenyl)-3-[3-(1-pyrrolidinyl)propyl]urea
CID 3237901
1-(1-Benzylpiperidin-4-yl)-3-naphthalen-1-ylurea
CID 3562491
1-(2,6-Diisopropyl-phenyl)-3-(2-naphthalen-1-yl-ethyl)-urea
CID 14977470
1-(2,6-Diisopropyl-phenyl)-3-(2-naphthalen-2-yl-ethyl)-urea
CID 14977471
3-(1-Phenyl-piperidin-4-yl)-5,5-diphenyl-imidazolidin-2-one
CID 16125444

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea?
The IUPAC name of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea (CID 71455028) is 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea is O=C(Nc1ccccc1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.
What is the InChIKey of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea?
The InChIKey is RDMCKQZPMJRRCU-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22FN3O/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/h1-9,12-13,21H,10-11,14-15H2,(H2,24,25,27)/t21-/m1/s1.
What are the key properties of 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea?
1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea has a molecular weight of 363.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-3-phenylurea is sourced from PubChem (CID 71455028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).