N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide

C32H32F3N5O3 — CID 16745799

IUPACN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N5O3/c1-3-39-12-14-40(15-13-39)19-22-10-11-23(17-26(22)32(33,34)35)37-30(42)21-9-8-20(2)28(16-21)38-31(43)29(41)25-18-36-27-7-5-4-6-24(25)27/h4-11,16-18,36H,3,12-15,19H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyBQRFGIIHXOVNDN-UHFFFAOYSA-N
MW591.63 g/mol
LogP5.71
Rot. Bonds8

About N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide (PubChem CID 16745799) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide
PubChem CID16745799
Molecular FormulaC32H32F3N5O3
Molecular Weight591.63 g/mol
Exact Mass591.25
IUPAC NameN-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C32H32F3N5O3/c1-3-39-12-14-40(15-13-39)19-22-10-11-23(17-26(22)32(33,34)35)37-30(42)21-9-8-20(2)28(16-21)38-31(43)29(41)25-18-36-27-7-5-4-6-24(25)27/h4-11,16-18,36H,3,12-15,19H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyBQRFGIIHXOVNDN-UHFFFAOYSA-N
XLogP5.71
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide?
The IUPAC name of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide (CID 16745799) is N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide.
What is the SMILES notation for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide?
The canonical SMILES for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)C(=O)c4c[nH]c5ccccc45)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide?
The InChIKey is BQRFGIIHXOVNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-3-39-12-14-40(15-13-39)19-22-10-11-23(17-26(22)32(33,34)35)37-30(42)21-9-8-20(2)28(16-21)38-31(43)29(41)25-18-36-27-7-5-4-6-24(25)27/h4-11,16-18,36H,3,12-15,19H2,1-2H3,(H,37,42)(H,38,43).
What are the key properties of N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide?
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide has a molecular weight of 591.63 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-4-methylbenzamide is sourced from PubChem (CID 16745799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).