5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide

C23H24Cl2FN3O4 — CID 146457765

IUPAC5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H24Cl2FN3O4/c24-15-1-4-21-14(9-15)10-22(33-21)23(31)28-29-7-5-16(6-8-29)27-12-17(30)13-32-18-2-3-19(25)20(26)11-18/h1-4,9-11,16-17,27,30H,5-8,12-13H2,(H,28,31)/t17-/m0/s1
InChIKeyDCURECZVLBMRJI-KRWDZBQOSA-N
MW496.37 g/mol
LogP4.02
Rot. Bonds8

About 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide

5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 146457765) has the molecular formula C23H24Cl2FN3O4 and a molecular weight of 496.37 g/mol. Its IUPAC name is 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID146457765
Molecular FormulaC23H24Cl2FN3O4
Molecular Weight496.37 g/mol
Exact Mass495.11
IUPAC Name5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H24Cl2FN3O4/c24-15-1-4-21-14(9-15)10-22(33-21)23(31)28-29-7-5-16(6-8-29)27-12-17(30)13-32-18-2-3-19(25)20(26)11-18/h1-4,9-11,16-17,27,30H,5-8,12-13H2,(H,28,31)/t17-/m0/s1
InChIKeyDCURECZVLBMRJI-KRWDZBQOSA-N
XLogP4.02
TPSA86.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.37
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
CID 155069095
5-chloro-N'-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]pyrrolidin-3-yl]-1-benzofuran-2-carbohydrazide
CID 155076352
5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
CID 163457714
5-chloro-N-[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]pyridine-2-carboxamide
CID 146457770
1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
CID 159854450
2-(4-chloro-3-fluorophenoxy)-N-[1-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-4-yl]acetamide
CID 146458131
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
CID 163693863
5-chloro-N-piperidin-1-yl-1-benzofuran-2-carboxamide
CID 9272241
5-chloro-N-[4-[(3R)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]pyridine-2-carboxamide
CID 158936552
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide
CID 166828255
[4-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclohexyl]methyl N-tert-butylcarbamate
CID 175222275
(2R)-1-[[(1S)-3-aminocyclopentyl]amino]-3-(4-chloro-3-fluorophenoxy)propan-2-ol;2,2,2-trifluoroacetic acid
CID 155069113

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide (CID 146457765) is 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide is O=C(NN1CCC(NC[C@H](O)COc2ccc(Cl)c(F)c2)CC1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is DCURECZVLBMRJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O4/c24-15-1-4-21-14(9-15)10-22(33-21)23(31)28-29-7-5-16(6-8-29)27-12-17(30)13-32-18-2-3-19(25)20(26)11-18/h1-4,9-11,16-17,27,30H,5-8,12-13H2,(H,28,31)/t17-/m0/s1.
What are the key properties of 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide?
5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 496.37 g/mol, XLogP of 4.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]piperidin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 146457765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).