5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide

C22H23Cl2FN4O4 — CID 155076352

IUPAC5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
SMILESO=C(NNC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H23Cl2FN4O4/c23-14-1-4-20-13(7-14)8-21(33-20)22(31)28-27-15-5-6-29(11-15)26-10-16(30)12-32-17-2-3-18(24)19(25)9-17/h1-4,7-9,15-16,26-27,30H,5-6,10-12H2,(H,28,31)
InChIKeyPVXOBVQDKUHCPX-UHFFFAOYSA-N
MW497.35 g/mol
LogP3.13
Rot. Bonds9

About 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide

5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide (PubChem CID 155076352) has the molecular formula C22H23Cl2FN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
PubChem CID155076352
Molecular FormulaC22H23Cl2FN4O4
Molecular Weight497.35 g/mol
Exact Mass496.11
IUPAC Name5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
SMILESO=C(NNC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C22H23Cl2FN4O4/c23-14-1-4-20-13(7-14)8-21(33-20)22(31)28-27-15-5-6-29(11-15)26-10-16(30)12-32-17-2-3-18(24)19(25)9-17/h1-4,7-9,15-16,26-27,30H,5-6,10-12H2,(H,28,31)
InChIKeyPVXOBVQDKUHCPX-UHFFFAOYSA-N
XLogP3.13
TPSA99.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
CID 146457765
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095
5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
CID 163457714
2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
tert-butyl N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]carbamate
CID 146506041
1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
CID 159854450
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
[1-[(4-aminopiperidin-1-yl)amino]-3-(4-chloro-3-fluorophenoxy)propan-2-yl] 2,2,2-trifluoroacetate
CID 146457964
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
CID 163693863
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 155069113
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide (CID 155076352) is 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide is O=C(NNC1CCN(NCC(O)COc2ccc(Cl)c(F)c2)C1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide?
The InChIKey is PVXOBVQDKUHCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN4O4/c23-14-1-4-20-13(7-14)8-21(33-20)22(31)28-27-15-5-6-29(11-15)26-10-16(30)12-32-17-2-3-18(24)19(25)9-17/h1-4,7-9,15-16,26-27,30H,5-6,10-12H2,(H,28,31).
What are the key properties of 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide?
5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide has a molecular weight of 497.35 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 155076352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).