N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide

C31H28ClN3O4 — CID 171685515

IUPACN-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)CC2)c1
InChIInChI=1S/C31H28ClN3O4/c1-20(36)33-27-4-2-3-24(19-27)31(38)35-17-15-22(16-18-35)21-7-11-26(12-8-21)34-30(37)29-14-13-28(39-29)23-5-9-25(32)10-6-23/h2-14,19,22H,15-18H2,1H3,(H,33,36)(H,34,37)
InChIKeyIZFFLPLJUPQQSJ-UHFFFAOYSA-N
MW542.04 g/mol
LogP6.83
Rot. Bonds6

About N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 171685515) has the molecular formula C31H28ClN3O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID171685515
Molecular FormulaC31H28ClN3O4
Molecular Weight542.04 g/mol
Exact Mass541.18
IUPAC NameN-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)CC2)c1
InChIInChI=1S/C31H28ClN3O4/c1-20(36)33-27-4-2-3-24(19-27)31(38)35-17-15-22(16-18-35)21-7-11-26(12-8-21)34-30(37)29-14-13-28(39-29)23-5-9-25(32)10-6-23/h2-14,19,22H,15-18H2,1H3,(H,33,36)(H,34,37)
InChIKeyIZFFLPLJUPQQSJ-UHFFFAOYSA-N
XLogP6.83
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867
N-[3-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]phenyl]acetamide
CID 33140395
N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5230073
1-(3-acetamidobenzoyl)-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 71681887
N-(3-acetylphenyl)-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 2892817
5-(4-chlorophenyl)-N-(3,4-difluorophenyl)furan-2-carboxamide
CID 18208546
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28670400
5-(4-chlorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)furan-2-carboxamide
CID 1227268
N-(4-chlorophenyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 18871483
N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
5-bromo-N-[3-(4-cyanopiperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 49061820
N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 17066264

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 171685515) is N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide is CC(=O)Nc1cccc(C(=O)N2CCC(c3ccc(NC(=O)c4ccc(-c5ccc(Cl)cc5)o4)cc3)CC2)c1.
What is the InChIKey of N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is IZFFLPLJUPQQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3O4/c1-20(36)33-27-4-2-3-24(19-27)31(38)35-17-15-22(16-18-35)21-7-11-26(12-8-21)34-30(37)29-14-13-28(39-29)23-5-9-25(32)10-6-23/h2-14,19,22H,15-18H2,1H3,(H,33,36)(H,34,37).
What are the key properties of N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 542.04 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(3-acetamidobenzoyl)piperidin-4-yl]phenyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 171685515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).