N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C22H27FN2O3 — CID 118473436

IUPACN-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCOc1ccc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)c1
InChIInChI=1S/C22H27FN2O3/c1-4-27-19-9-10-22(21(23)13-19)25-12-11-20(14-25)28-18-7-5-17(6-8-18)15(2)24-16(3)26/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,24,26)/t15-,20?/m0/s1
InChIKeyMLEQBAYGEIWNMU-OOJLDXBWSA-N
MW386.47 g/mol
LogP4.08
Rot. Bonds7

About N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 118473436) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
PubChem CID118473436
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC NameN-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
SMILESCCOc1ccc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)c1
InChIInChI=1S/C22H27FN2O3/c1-4-27-19-9-10-22(21(23)13-19)25-12-11-20(14-25)28-18-7-5-17(6-8-18)15(2)24-16(3)26/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,24,26)/t15-,20?/m0/s1
InChIKeyMLEQBAYGEIWNMU-OOJLDXBWSA-N
XLogP4.08
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-[1-[2-fluoro-4-(2-methoxyethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473386
N-[1-[4-[1-(4-ethoxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123373730
N-[1-[4-[1-[4-[(2,2-difluorocyclopropyl)methoxy]-2-fluorophenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123718547
N-[1-[4-[1-[2-fluoro-4-(oxolan-3-yloxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123701770
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[(1S)-1-[4-[(3R)-1-(2-ethoxy-3-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668967
N-[(1S)-1-[4-[1-(2-chloro-4-propoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473329
N-[(1S)-1-[4-[(3S)-1-(4-cyclopropyloxy-2-methylphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473417
N-[1-[4-[1-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123772776
N-[(1S)-1-[4-[(3R)-1-[2-(diethylamino)-3-fluoro-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91668983
N-[(1S)-1-[4-[1-(2-cyano-4-cyclopropyloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473404
N-[(1S)-1-[4-[1-(2-methyl-4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473440

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 118473436) is N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CCOc1ccc(N2CCC(Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c(F)c1.
What is the InChIKey of N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
The InChIKey is MLEQBAYGEIWNMU-OOJLDXBWSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-4-27-19-9-10-22(21(23)13-19)25-12-11-20(14-25)28-18-7-5-17(6-8-18)15(2)24-16(3)26/h5-10,13,15,20H,4,11-12,14H2,1-3H3,(H,24,26)/t15-,20?/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?
N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 386.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-(4-ethoxy-2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 118473436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).