(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide

C18H22FN3O2 — CID 97186286

IUPAC(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
SMILESCn1cccc1[C@@H]1CCCN1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-21-11-2-4-16(21)17-5-3-12-22(17)18(23)20-10-13-24-15-8-6-14(19)7-9-15/h2,4,6-9,11,17H,3,5,10,12-13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyAGVKNHVRIIQCSP-KRWDZBQOSA-N
MW331.39 g/mol
LogP3.09
Rot. Bonds5

About (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide

(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide (PubChem CID 97186286) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
PubChem CID97186286
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
SMILESCn1cccc1[C@@H]1CCCN1C(=O)NCCOc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O2/c1-21-11-2-4-16(21)17-5-3-12-22(17)18(23)20-10-13-24-15-8-6-14(19)7-9-15/h2,4,6-9,11,17H,3,5,10,12-13H2,1H3,(H,20,23)/t17-/m0/s1
InChIKeyAGVKNHVRIIQCSP-KRWDZBQOSA-N
XLogP3.09
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyclopentylamino)-3-oxopropyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 71937782
(2S)-2-(ethoxymethyl)-N-[2-(4-fluorophenoxy)ethyl]pyrrolidine-1-carboxamide
CID 126429890
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
N-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 112837758
4-fluoro-N-[2-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-oxoethyl]benzamide
CID 167855648
N-[[2-(ethoxymethyl)phenyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 51084405
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 94811192
N-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 55797664
(2R)-N-(6-methoxy-3-pyridinyl)-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 94818646
2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide
CID 112837949
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
2-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-1-carboxamide
CID 50746934

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide (CID 97186286) is (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide is Cn1cccc1[C@@H]1CCCN1C(=O)NCCOc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
The InChIKey is AGVKNHVRIIQCSP-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-21-11-2-4-16(21)17-5-3-12-22(17)18(23)20-10-13-24-15-8-6-14(19)7-9-15/h2,4,6-9,11,17H,3,5,10,12-13H2,1H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide?
(2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide has a molecular weight of 331.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-fluorophenoxy)ethyl]-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97186286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).