3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide

C24H31FN4O2 — CID 66879095

IUPAC3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide
SMILESCC1CN(C(=O)c2ccc(N)c(F)c2)CCN1Cc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H31FN4O2/c1-16-14-29(23(31)19-8-9-21(26)20(25)13-19)11-10-28(16)15-17-6-5-7-18(12-17)22(30)27-24(2,3)4/h5-9,12-13,16H,10-11,14-15,26H2,1-4H3,(H,27,30)
InChIKeyNXRDSFRGEKTNKU-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.28
Rot. Bonds4

About 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide

3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide (PubChem CID 66879095) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide.

Molecular Properties

Compound Name3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide
PubChem CID66879095
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide
SMILESCC1CN(C(=O)c2ccc(N)c(F)c2)CCN1Cc1cccc(C(=O)NC(C)(C)C)c1
InChIInChI=1S/C24H31FN4O2/c1-16-14-29(23(31)19-8-9-21(26)20(25)13-19)11-10-28(16)15-17-6-5-7-18(12-17)22(30)27-24(2,3)4/h5-9,12-13,16H,10-11,14-15,26H2,1-4H3,(H,27,30)
InChIKeyNXRDSFRGEKTNKU-UHFFFAOYSA-N
XLogP3.28
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzyl-3-methylpiperazin-1-yl)-phenylmethanone
CID 10803751
(3,4-difluorophenyl)-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110658185
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl formate;N-tert-butyl-3-[(2-methylpiperazin-1-yl)methyl]benzamide
CID 174781520
(4-amino-3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 94895188
cyclopropylmethyl N-[4-[4-[[3-(tert-butylcarbamoyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]carbamate;2,2,2-trifluoroacetic acid
CID 66897294
N-tert-butyl-3-[[4-(2,4-dimethylbenzoyl)piperazin-1-yl]methyl]benzamide
CID 143766184
N-tert-butyl-3-(piperidine-1-carbonyl)benzamide
CID 109052027
3-[(4-ethyl-2-methylpiperazin-1-yl)methyl]benzoic acid
CID 122034179
(4-benzyl-3-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methanone
CID 110657781
3-[[4-(4-chloro-3-fluorophenyl)-2-methylpiperazin-1-yl]methyl]benzoic acid
CID 122034703

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide?
The IUPAC name of 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide (CID 66879095) is 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide.
What is the SMILES notation for 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide?
The canonical SMILES for 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide is CC1CN(C(=O)c2ccc(N)c(F)c2)CCN1Cc1cccc(C(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide?
The InChIKey is NXRDSFRGEKTNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c1-16-14-29(23(31)19-8-9-21(26)20(25)13-19)11-10-28(16)15-17-6-5-7-18(12-17)22(30)27-24(2,3)4/h5-9,12-13,16H,10-11,14-15,26H2,1-4H3,(H,27,30).
What are the key properties of 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide?
3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide has a molecular weight of 426.54 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-amino-3-fluorobenzoyl)-2-methylpiperazin-1-yl]methyl]-N-tert-butylbenzamide is sourced from PubChem (CID 66879095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).