methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate

C27H28FN3O3 — CID 140894666

IUPACmethyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C27H28FN3O3/c1-29-14-16-30(17-15-29)27(33)31(19-23-9-8-22(18-25(23)28)26(32)34-2)24-12-10-21(11-13-24)20-6-4-3-5-7-20/h3-13,18H,14-17,19H2,1-2H3
InChIKeyOJJBSBXLHZRBSO-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.65
Rot. Bonds5

About methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate

methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate (PubChem CID 140894666) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
PubChem CID140894666
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Namemethyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(-c3ccccc3)cc2)c(F)c1
InChIInChI=1S/C27H28FN3O3/c1-29-14-16-30(17-15-29)27(33)31(19-23-9-8-22(18-25(23)28)26(32)34-2)24-12-10-21(11-13-24)20-6-4-3-5-7-20/h3-13,18H,14-17,19H2,1-2H3
InChIKeyOJJBSBXLHZRBSO-UHFFFAOYSA-N
XLogP4.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 140894926
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-pyridin-3-ylanilino)methyl]-3-fluorobenzoate
CID 140894414
methyl 4-[[4-[(4-benzylpiperazin-1-yl)methyl]-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino]methyl]-3-fluorobenzoate
CID 140894064
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]-3-fluorobenzoate
CID 140894210
N-(4-bromophenyl)-4-methylpiperazine-1-carboxamide;methane;methyl 4-(bromomethyl)-3-fluorobenzoate;methyl 4-[(4-bromo-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 162013949
methyl 4-[(3-chloro-4-fluoroanilino)methyl]-3-fluorobenzoate;methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoate
CID 159433799
methyl 3-fluoro-4-[[4-methoxy-N-(thiomorpholine-4-carbonyl)anilino]methyl]benzoate
CID 175166159
methyl 4-[[4-chloro-N-(piperazine-1-carbonyl)anilino]methyl]-3-fluorobenzoate;hydrochloride
CID 140894122
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]piperidine-1-carboxamide;methyl 3-fluoro-4-[[4-[(4-methylpiperazin-1-yl)methyl]-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 159840471
methyl 4-[(3-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]-3-fluorobenzoate
CID 140894082
4-[(3-chloro-4-fluoro-N-(4-methylpiperazine-1-carbonyl)anilino)methyl]-3-fluorobenzoic acid
CID 152880946
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
CID 162265897

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate?
The IUPAC name of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate (CID 140894666) is methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(C)CC2)c2ccc(-c3ccccc3)cc2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate?
The InChIKey is OJJBSBXLHZRBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c1-29-14-16-30(17-15-29)27(33)31(19-23-9-8-22(18-25(23)28)26(32)34-2)24-12-10-21(11-13-24)20-6-4-3-5-7-20/h3-13,18H,14-17,19H2,1-2H3.
What are the key properties of methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate?
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate has a molecular weight of 461.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate is sourced from PubChem (CID 140894666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).