2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide

C42H47F3N6O3 — CID 174637228

IUPAC2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N(C)CCN(C)c3ccnc(C)c3)cc2)CC1
InChIInChI=1S/C42H47F3N6O3/c1-31-28-38(20-21-46-31)47(3)22-23-48(4)41(54)39(29-34-8-6-5-7-9-34)51(40(53)19-14-33-10-15-36(16-11-33)42(43,44)45)30-35-12-17-37(18-13-35)50-26-24-49(25-27-50)32(2)52/h5-21,28,39H,22-27,29-30H2,1-4H3
InChIKeyDNHHYDOIXUVYAW-UHFFFAOYSA-N
MW740.87 g/mol
LogP6.33
Rot. Bonds13

About 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide

2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide (PubChem CID 174637228) has the molecular formula C42H47F3N6O3 and a molecular weight of 740.87 g/mol. Its IUPAC name is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide
PubChem CID174637228
Molecular FormulaC42H47F3N6O3
Molecular Weight740.87 g/mol
Exact Mass740.37
IUPAC Name2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide
SMILESCC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N(C)CCN(C)c3ccnc(C)c3)cc2)CC1
InChIInChI=1S/C42H47F3N6O3/c1-31-28-38(20-21-46-31)47(3)22-23-48(4)41(54)39(29-34-8-6-5-7-9-34)51(40(53)19-14-33-10-15-36(16-11-33)42(43,44)45)30-35-12-17-37(18-13-35)50-26-24-49(25-27-50)32(2)52/h5-21,28,39H,22-27,29-30H2,1-4H3
InChIKeyDNHHYDOIXUVYAW-UHFFFAOYSA-N
XLogP6.33
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide?
The IUPAC name of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide (CID 174637228) is 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide.
What is the SMILES notation for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide?
The canonical SMILES for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(F)(F)F)cc3)C(Cc3ccccc3)C(=O)N(C)CCN(C)c3ccnc(C)c3)cc2)CC1.
What is the InChIKey of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide?
The InChIKey is DNHHYDOIXUVYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N6O3/c1-31-28-38(20-21-46-31)47(3)22-23-48(4)41(54)39(29-34-8-6-5-7-9-34)51(40(53)19-14-33-10-15-36(16-11-33)42(43,44)45)30-35-12-17-37(18-13-35)50-26-24-49(25-27-50)32(2)52/h5-21,28,39H,22-27,29-30H2,1-4H3.
What are the key properties of 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide?
2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide has a molecular weight of 740.87 g/mol, XLogP of 6.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]-N-methyl-N-[2-[methyl-(2-methyl-4-pyridinyl)amino]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 174637228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).