(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide

C21H25FN2O2 — CID 30400873

IUPAC(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H25FN2O2/c1-2-20(26-19-11-7-17(22)8-12-19)21(25)23-15-16-5-9-18(10-6-16)24-13-3-4-14-24/h5-12,20H,2-4,13-15H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyBMSIEUAFCYFLAD-FQEVSTJZSA-N
MW356.44 g/mol
LogP3.90
Rot. Bonds7

About (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide

(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide (PubChem CID 30400873) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
PubChem CID30400873
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
SMILESCC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H25FN2O2/c1-2-20(26-19-11-7-17(22)8-12-19)21(25)23-15-16-5-9-18(10-6-16)24-13-3-4-14-24/h5-12,20H,2-4,13-15H2,1H3,(H,23,25)/t20-/m0/s1
InChIKeyBMSIEUAFCYFLAD-FQEVSTJZSA-N
XLogP3.90
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-naphthalen-2-yloxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 99951850
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methoxyphenoxy)butanamide
CID 99130903
2-(4-fluorophenoxy)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propanamide
CID 56919529
(2S)-2-(2,5-dimethylphenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 92646509
(2S)-2-(4-ethylphenoxy)-N-(4-pyrrolidin-1-ylphenyl)butanamide
CID 100507846
(2R)-2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 92685617
(2S)-2-(4-methoxyphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015127
2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 50945079
(2R)-2-(4-fluorophenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 28576885
(2S)-N-[(4-fluorophenyl)methyl]-2-(3-methylphenoxy)butanamide
CID 99131487
(2R)-N-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100548564
(2R)-2-(2-methylphenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 99131490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
The IUPAC name of (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide (CID 30400873) is (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide.
What is the SMILES notation for (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
The canonical SMILES for (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide is CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(N2CCCC2)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
The InChIKey is BMSIEUAFCYFLAD-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-2-20(26-19-11-7-17(22)8-12-19)21(25)23-15-16-5-9-18(10-6-16)24-13-3-4-14-24/h5-12,20H,2-4,13-15H2,1H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide?
(2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide has a molecular weight of 356.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenoxy)-N-[(4-pyrrolidin-1-ylphenyl)methyl]butanamide is sourced from PubChem (CID 30400873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).