2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride

C19H21Cl2FN2O3 — CID 120943683

IUPAC2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)C(Oc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H20ClFN2O3.ClH/c20-15-8-14(6-7-16(15)21)26-18(12-4-2-1-3-5-12)19(25)23-10-13-9-22-11-17(13)24;/h1-8,13,17-18,22,24H,9-11H2,(H,23,25);1H
InChIKeyXFMADEVJKWYITP-UHFFFAOYSA-N
MW415.29 g/mol
LogP2.72
Rot. Bonds6

About 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride

2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride (PubChem CID 120943683) has the molecular formula C19H21Cl2FN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
PubChem CID120943683
Molecular FormulaC19H21Cl2FN2O3
Molecular Weight415.29 g/mol
Exact Mass414.09
IUPAC Name2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride
SMILESCl.O=C(NCC1CNCC1O)C(Oc1ccc(F)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H20ClFN2O3.ClH/c20-15-8-14(6-7-16(15)21)26-18(12-4-2-1-3-5-12)19(25)23-10-13-9-22-11-17(13)24;/h1-8,13,17-18,22,24H,9-11H2,(H,23,25);1H
InChIKeyXFMADEVJKWYITP-UHFFFAOYSA-N
XLogP2.72
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120943889
2-(3,4-difluorophenoxy)-2-phenyl-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119511547
2-(2-chlorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide;hydrochloride
CID 120944491
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenoxypropanamide
CID 120948053
2-(2-fluorophenyl)sulfanyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide
CID 120945699
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(3-propan-2-ylphenoxy)propanamide;hydrochloride
CID 120945285
2-(3,4-dichlorophenoxy)-2-phenyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119449871
4-chloro-2-fluoro-N-[(4-hydroxypyrrolidin-3-yl)methyl]benzamide;hydrochloride
CID 120945409
4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961768
2-[ethyl(methyl)amino]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;dihydrochloride
CID 120943741
2-phenoxy-2-phenyl-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119461962
(2S)-N-cyclopropyl-2-(3,4-dichlorophenoxy)-2-phenylacetamide
CID 9417632

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride (CID 120943683) is 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride is Cl.O=C(NCC1CNCC1O)C(Oc1ccc(F)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
The InChIKey is XFMADEVJKWYITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O3.ClH/c20-15-8-14(6-7-16(15)21)26-18(12-4-2-1-3-5-12)19(25)23-10-13-9-22-11-17(13)24;/h1-8,13,17-18,22,24H,9-11H2,(H,23,25);1H.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride?
2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride has a molecular weight of 415.29 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 120943683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).