2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone

C27H28Cl2N2O4 — CID 110078373

IUPAC2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C27H28Cl2N2O4/c28-20-4-7-22(8-5-20)34-24-10-13-31(17-19(24)16-26(32)30-11-2-1-3-12-30)27(33)25-15-18-14-21(29)6-9-23(18)35-25/h4-9,14-15,19,24H,1-3,10-13,16-17H2/t19-,24-/m0/s1
InChIKeyWJIYDSYYZKMLEK-CYFREDJKSA-N
MW515.44 g/mol
LogP6.05
Rot. Bonds5

About 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone

2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone (PubChem CID 110078373) has the molecular formula C27H28Cl2N2O4 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
PubChem CID110078373
Molecular FormulaC27H28Cl2N2O4
Molecular Weight515.44 g/mol
Exact Mass514.14
IUPAC Name2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C27H28Cl2N2O4/c28-20-4-7-22(8-5-20)34-24-10-13-31(17-19(24)16-26(32)30-11-2-1-3-12-30)27(33)25-15-18-14-21(29)6-9-23(18)35-25/h4-9,14-15,19,24H,1-3,10-13,16-17H2/t19-,24-/m0/s1
InChIKeyWJIYDSYYZKMLEK-CYFREDJKSA-N
XLogP6.05
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.44
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone with MolForge

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Related Compounds

2-[(3S,4S)-4-(3-chlorophenoxy)-1-(oxane-4-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078891
2-[(3S,4S)-1-(1-acetylpiperidine-4-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078162
1-benzofuran-2-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 53235473
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(4,4-difluorocyclohexanecarbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078708
2-[(3S,4S)-4-(4-chlorophenoxy)-1-[2-(4-methylpiperidin-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078151
2-[(3S,4S)-4-(4-fluorophenoxy)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110078955
2-[(3S,4S)-1-[2-(3-chlorophenyl)acetyl]-4-(4-fluorophenoxy)piperidin-3-yl]-1-morpholin-4-ylethanone
CID 110078430
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 9477620
2-[4-(5-chloro-1-benzofuran-2-carbonyl)morpholin-2-yl]acetic acid
CID 119247536
N-[2-[(3S,4S)-4-(4-chlorophenoxy)-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-oxoethyl]methanesulfonamide
CID 110078120
2-[(3S,4S)-4-(4-chlorophenoxy)-1-(1-propan-2-ylpiperidine-4-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110078691
(5-chloro-1-benzofuran-2-yl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 86853618

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone (CID 110078373) is 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone is O=C(C[C@H]1CN(C(=O)c2cc3cc(Cl)ccc3o2)CC[C@@H]1Oc1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
The InChIKey is WJIYDSYYZKMLEK-CYFREDJKSA-N. The full InChI is InChI=1S/C27H28Cl2N2O4/c28-20-4-7-22(8-5-20)34-24-10-13-31(17-19(24)16-26(32)30-11-2-1-3-12-30)27(33)25-15-18-14-21(29)6-9-23(18)35-25/h4-9,14-15,19,24H,1-3,10-13,16-17H2/t19-,24-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone?
2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone has a molecular weight of 515.44 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-(5-chloro-1-benzofuran-2-carbonyl)-4-(4-chlorophenoxy)piperidin-3-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 110078373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).