N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide

C26H31FN4O3 — CID 42671930

IUPACN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C26H31FN4O3/c1-18(2)24(32)28-19-9-10-23(21(17-19)26(34)30-11-5-6-12-30)29-13-15-31(16-14-29)25(33)20-7-3-4-8-22(20)27/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,28,32)
InChIKeyOPPQQCPFXIEZQI-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.62
Rot. Bonds5

About N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide

N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide (PubChem CID 42671930) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
PubChem CID42671930
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC NameN-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C26H31FN4O3/c1-18(2)24(32)28-19-9-10-23(21(17-19)26(34)30-11-5-6-12-30)29-13-15-31(16-14-29)25(33)20-7-3-4-8-22(20)27/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,28,32)
InChIKeyOPPQQCPFXIEZQI-UHFFFAOYSA-N
XLogP3.62
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.62
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-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide
CID 42671907
2-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055001
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
N-cyclohexyl-4-[4-[(2-fluorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42678926
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678325
4-[4-[(2-chlorobenzoyl)amino]-2-(piperidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42678912
5-(cyclobutanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673121
5-(cyclopentanecarbonylamino)-N,N-diethyl-2-[4-(2-fluorobenzoyl)piperazin-1-yl]benzamide
CID 42673125
2,2-dichloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]acetamide
CID 1063786
4-chloro-N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 42678327
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-2-methylpropanamide
CID 3161464

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide (CID 42671930) is N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide?
The InChIKey is OPPQQCPFXIEZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-18(2)24(32)28-19-9-10-23(21(17-19)26(34)30-11-5-6-12-30)29-13-15-31(16-14-29)25(33)20-7-3-4-8-22(20)27/h3-4,7-10,17-18H,5-6,11-16H2,1-2H3,(H,28,32).
What are the key properties of N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide?
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide has a molecular weight of 466.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 42671930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).