N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide

C22H22FN3O3 — CID 166412079

IUPACN-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c1
InChIInChI=1S/C22H22FN3O3/c1-3-20(27)24-18-6-4-5-16(13-18)21(28)25-9-11-26(12-10-25)22(29)17-8-7-15(2)19(23)14-17/h3-8,13-14H,1,9-12H2,2H3,(H,24,27)
InChIKeySBJQUHHJGORGKW-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.86
Rot. Bonds4

About N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide

N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (PubChem CID 166412079) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
PubChem CID166412079
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC NameN-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c1
InChIInChI=1S/C22H22FN3O3/c1-3-20(27)24-18-6-4-5-16(13-18)21(28)25-9-11-26(12-10-25)22(29)17-8-7-15(2)19(23)14-17/h3-8,13-14H,1,9-12H2,2H3,(H,24,27)
InChIKeySBJQUHHJGORGKW-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(4-chloro-2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166412269
(3-bromophenyl)-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55878769
N-[3-[4-(furan-2-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166407190
N-[3-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166408784
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 60503003
N-(4-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)piperazine-1-carboxamide
CID 47049586
N-[4-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]furan-2-carboxamide
CID 55959407
N-[3-[4-(3,4-difluorobenzoyl)piperazine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 55651270
ethene;1-(3-fluoro-4-methylbenzoyl)piperidin-4-one
CID 67568721
N-(3,4-difluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55839650
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
(3-fluoro-4-methylphenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 31113066

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide (CID 166412079) is N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(C(=O)N2CCN(C(=O)c3ccc(C)c(F)c3)CC2)c1.
What is the InChIKey of N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
The InChIKey is SBJQUHHJGORGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-3-20(27)24-18-6-4-5-16(13-18)21(28)25-9-11-26(12-10-25)22(29)17-8-7-15(2)19(23)14-17/h3-8,13-14H,1,9-12H2,2H3,(H,24,27).
What are the key properties of N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide?
N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide has a molecular weight of 395.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-fluoro-4-methylbenzoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166412079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).