N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

C30H25ClF3N3O3 — CID 43913509

IUPACN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)cc2Cl)CC1
InChIInChI=1S/C30H25ClF3N3O3/c1-19-5-2-3-8-23(19)29(39)37-15-13-36(14-16-37)25-10-9-22(18-24(25)31)35-28(38)27-12-11-26(40-27)20-6-4-7-21(17-20)30(32,33)34/h2-12,17-18H,13-16H2,1H3,(H,35,38)
InChIKeyMWJGIWDREXKXNR-UHFFFAOYSA-N
MW568.00 g/mol
LogP7.14
Rot. Bonds5

About N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide

N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (PubChem CID 43913509) has the molecular formula C30H25ClF3N3O3 and a molecular weight of 568.00 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
PubChem CID43913509
Molecular FormulaC30H25ClF3N3O3
Molecular Weight568.00 g/mol
Exact Mass567.15
IUPAC NameN-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide
SMILESCc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)cc2Cl)CC1
InChIInChI=1S/C30H25ClF3N3O3/c1-19-5-2-3-8-23(19)29(39)37-15-13-36(14-16-37)25-10-9-22(18-24(25)31)35-28(38)27-12-11-26(40-27)20-6-4-7-21(17-20)30(32,33)34/h2-12,17-18H,13-16H2,1H3,(H,35,38)
InChIKeyMWJGIWDREXKXNR-UHFFFAOYSA-N
XLogP7.14
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.00
LogP ≤ 57.14
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-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 3958836
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17111808
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 6461156
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 3887494
N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17118198
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17111809
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17117990
2-chloro-N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-iodobenzamide
CID 4224455
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17050477
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 3888477
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3906936
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2,2-diphenylacetamide
CID 3462669

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide (CID 43913509) is N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is Cc1ccccc1C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
The InChIKey is MWJGIWDREXKXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N3O3/c1-19-5-2-3-8-23(19)29(39)37-15-13-36(14-16-37)25-10-9-22(18-24(25)31)35-28(38)27-12-11-26(40-27)20-6-4-7-21(17-20)30(32,33)34/h2-12,17-18H,13-16H2,1H3,(H,35,38).
What are the key properties of N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide?
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide has a molecular weight of 568.00 g/mol, XLogP of 7.14, 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-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-[3-(trifluoromethyl)phenyl]furan-2-carboxamide is sourced from PubChem (CID 43913509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).