N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide

C28H30ClN3O3 — CID 25239454

IUPACN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3ccc(N4CCN(C(=O)c5ccco5)CC4)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C28H30ClN3O3/c1-20-6-8-21(9-7-20)28(12-2-3-13-28)27(34)30-22-10-11-24(23(29)19-22)31-14-16-32(17-15-31)26(33)25-5-4-18-35-25/h4-11,18-19H,2-3,12-17H2,1H3,(H,30,34)
InChIKeyQBFXZUNBZHKPRM-UHFFFAOYSA-N
MW492.02 g/mol
LogP5.65
Rot. Bonds5

About N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide (PubChem CID 25239454) has the molecular formula C28H30ClN3O3 and a molecular weight of 492.02 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide
PubChem CID25239454
Molecular FormulaC28H30ClN3O3
Molecular Weight492.02 g/mol
Exact Mass491.20
IUPAC NameN-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide
SMILESCc1ccc(C2(C(=O)Nc3ccc(N4CCN(C(=O)c5ccco5)CC4)c(Cl)c3)CCCC2)cc1
InChIInChI=1S/C28H30ClN3O3/c1-20-6-8-21(9-7-20)28(12-2-3-13-28)27(34)30-22-10-11-24(23(29)19-22)31-14-16-32(17-15-31)26(33)25-5-4-18-35-25/h4-11,18-19H,2-3,12-17H2,1H3,(H,30,34)
InChIKeyQBFXZUNBZHKPRM-UHFFFAOYSA-N
XLogP5.65
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.02
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 3161475
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 17111893
3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17118164
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]furan-2-carboxamide
CID 2993823
5-chloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17118184
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17118200
3,4-dichloro-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317994
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]hexanamide
CID 17110148
2-(4-bromophenoxy)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 17319395
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17118198
5-bromo-N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-2-methoxybenzamide
CID 17318017
N-[[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]-3-fluorobenzamide
CID 17116278

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide (CID 25239454) is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide is Cc1ccc(C2(C(=O)Nc3ccc(N4CCN(C(=O)c5ccco5)CC4)c(Cl)c3)CCCC2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide?
The InChIKey is QBFXZUNBZHKPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3/c1-20-6-8-21(9-7-20)28(12-2-3-13-28)27(34)30-22-10-11-24(23(29)19-22)31-14-16-32(17-15-31)26(33)25-5-4-18-35-25/h4-11,18-19H,2-3,12-17H2,1H3,(H,30,34).
What are the key properties of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide?
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide has a molecular weight of 492.02 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-1-(4-methylphenyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 25239454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).