N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C16H22FN3O2 — CID 111443142

IUPACN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)N1CCC(CO)C1
InChIInChI=1S/C16H22FN3O2/c17-14-9-13(3-4-15(14)19-6-1-2-7-19)18-16(22)20-8-5-12(10-20)11-21/h3-4,9,12,21H,1-2,5-8,10-11H2,(H,18,22)
InChIKeyGBDUGHXOPYFPMM-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.27
Rot. Bonds3

About N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111443142) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111443142
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC NameN-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)c(F)c1)N1CCC(CO)C1
InChIInChI=1S/C16H22FN3O2/c17-14-9-13(3-4-15(14)19-6-1-2-7-19)18-16(22)20-8-5-12(10-20)11-21/h3-4,9,12,21H,1-2,5-8,10-11H2,(H,18,22)
InChIKeyGBDUGHXOPYFPMM-UHFFFAOYSA-N
XLogP2.27
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluoro-4-pyrrolidin-1-ylphenyl)cyclopropanecarboxamide
CID 47311897
N-(3,4-difluorophenyl)-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 146127673
N-[4-(azepan-1-yl)-3-fluorophenyl]acetamide
CID 155741497
(3S)-N-(4-cyclobutylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 125139496
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-oxobutanamide
CID 54867208
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 9120034
2,2,2-trifluoro-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)acetamide
CID 62729167
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75451518
3-(hydroxymethyl)-N-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 62372910
3-(hydroxymethyl)-N-(2,3,4-trifluorophenyl)pyrrolidine-1-carboxamide
CID 111442897
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)imidazole-1-carboxamide
CID 81257908
N-(5-bromo-2-fluorophenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443332

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111443142) is N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(Nc1ccc(N2CCCC2)c(F)c1)N1CCC(CO)C1.
What is the InChIKey of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is GBDUGHXOPYFPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c17-14-9-13(3-4-15(14)19-6-1-2-7-19)18-16(22)20-8-5-12(10-20)11-21/h3-4,9,12,21H,1-2,5-8,10-11H2,(H,18,22).
What are the key properties of N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 307.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).