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

C23H23Cl2FN2O4 — CID 155069095

IUPAC5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H23Cl2FN2O4/c24-14-1-6-21-13(7-14)8-22(32-21)23(30)28-16-3-2-15(9-16)27-11-17(29)12-31-18-4-5-19(25)20(26)10-18/h1,4-8,10,15-17,27,29H,2-3,9,11-12H2,(H,28,30)/t15-,16-,17?/m0/s1
InChIKeyRRJXKCCLWCQHRG-PYNWJHIZSA-N
MW481.35 g/mol
LogP4.56
Rot. Bonds8

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

5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide (PubChem CID 155069095) has the molecular formula C23H23Cl2FN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
PubChem CID155069095
Molecular FormulaC23H23Cl2FN2O4
Molecular Weight481.35 g/mol
Exact Mass480.10
IUPAC Name5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide
SMILESO=C(N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C23H23Cl2FN2O4/c24-14-1-6-21-13(7-14)8-22(32-21)23(30)28-16-3-2-15(9-16)27-11-17(29)12-31-18-4-5-19(25)20(26)10-18/h1,4-8,10,15-17,27,29H,2-3,9,11-12H2,(H,28,30)/t15-,16-,17?/m0/s1
InChIKeyRRJXKCCLWCQHRG-PYNWJHIZSA-N
XLogP4.56
TPSA83.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide (CID 155069095) is 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide is O=C(N[C@H]1CC[C@H](NCC(O)COc2ccc(Cl)c(F)c2)C1)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide?
The InChIKey is RRJXKCCLWCQHRG-PYNWJHIZSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O4/c24-14-1-6-21-13(7-14)8-22(32-21)23(30)28-16-3-2-15(9-16)27-11-17(29)12-31-18-4-5-19(25)20(26)10-18/h1,4-8,10,15-17,27,29H,2-3,9,11-12H2,(H,28,30)/t15-,16-,17?/m0/s1.
What are the key properties of 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide?
5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide has a molecular weight of 481.35 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S,3S)-3-[[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]amino]cyclopentyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 155069095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).