N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C23H26F3N5O4 — CID 55708985

IUPACN-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN1CCN(C(=O)c2ccc(CNC(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H26F3N5O4/c1-29-10-12-30(13-11-29)22(33)17-4-2-16(3-5-17)15-28-21(32)8-9-27-19-7-6-18(23(24,25)26)14-20(19)31(34)35/h2-7,14,27H,8-13,15H2,1H3,(H,28,32)
InChIKeyDXNBXRUHPKHEFE-UHFFFAOYSA-N
MW493.49 g/mol
LogP3.12
Rot. Bonds8

About N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 55708985) has the molecular formula C23H26F3N5O4 and a molecular weight of 493.49 g/mol. Its IUPAC name is N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID55708985
Molecular FormulaC23H26F3N5O4
Molecular Weight493.49 g/mol
Exact Mass493.19
IUPAC NameN-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCN1CCN(C(=O)c2ccc(CNC(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C23H26F3N5O4/c1-29-10-12-30(13-11-29)22(33)17-4-2-16(3-5-17)15-28-21(32)8-9-27-19-7-6-18(23(24,25)26)14-20(19)31(34)35/h2-7,14,27H,8-13,15H2,1H3,(H,28,32)
InChIKeyDXNBXRUHPKHEFE-UHFFFAOYSA-N
XLogP3.12
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 46494654
N-methyl-3-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]benzamide
CID 55587359
1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-3-[2-nitro-4-(trifluoromethyl)anilino]propan-1-one
CID 55837953
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-[4-[[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]methyl]phenyl]furan-2-carboxamide
CID 55505726
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55834135
N-methyl-2-[4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]acetamide
CID 134040705
3-[2-nitro-4-(trifluoromethyl)anilino]-N-[[4-(pyridin-3-ylmethoxy)phenyl]methyl]propanamide
CID 46476014
3-[2-nitro-4-(trifluoromethyl)anilino]-1-piperazin-1-ylpropan-1-one
CID 119401775

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 55708985) is N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is CN1CCN(C(=O)c2ccc(CNC(=O)CCNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is DXNBXRUHPKHEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O4/c1-29-10-12-30(13-11-29)22(33)17-4-2-16(3-5-17)15-28-21(32)8-9-27-19-7-6-18(23(24,25)26)14-20(19)31(34)35/h2-7,14,27H,8-13,15H2,1H3,(H,28,32).
What are the key properties of N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 493.49 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 55708985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).