N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

C42H41F3N4O2 — CID 67385149

IUPACN-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C42H41F3N4O2/c1-48(30-34-13-6-3-7-14-34)28-10-27-47-41(51)39(29-33-11-4-2-5-12-33)49(31-35-16-21-36(22-17-35)38-15-8-9-26-46-38)40(50)25-20-32-18-23-37(24-19-32)42(43,44)45/h2-9,11-26,39H,10,27-31H2,1H3,(H,47,51)
InChIKeyRDMJOGXEXKZCBS-UHFFFAOYSA-N
MW690.81 g/mol
LogP8.06
Rot. Bonds15

About N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide

N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (PubChem CID 67385149) has the molecular formula C42H41F3N4O2 and a molecular weight of 690.81 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
PubChem CID67385149
Molecular FormulaC42H41F3N4O2
Molecular Weight690.81 g/mol
Exact Mass690.32
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide
SMILESCN(CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)Cc1ccccc1
InChIInChI=1S/C42H41F3N4O2/c1-48(30-34-13-6-3-7-14-34)28-10-27-47-41(51)39(29-33-11-4-2-5-12-33)49(31-35-16-21-36(22-17-35)38-15-8-9-26-46-38)40(50)25-20-32-18-23-37(24-19-32)42(43,44)45/h2-9,11-26,39H,10,27-31H2,1H3,(H,47,51)
InChIKeyRDMJOGXEXKZCBS-UHFFFAOYSA-N
XLogP8.06
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide (CID 67385149) is N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is CN(CCCNC(=O)C(Cc1ccccc1)N(Cc1ccc(-c2ccccn2)cc1)C(=O)C=Cc1ccc(C(F)(F)F)cc1)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
The InChIKey is RDMJOGXEXKZCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3N4O2/c1-48(30-34-13-6-3-7-14-34)28-10-27-47-41(51)39(29-33-11-4-2-5-12-33)49(31-35-16-21-36(22-17-35)38-15-8-9-26-46-38)40(50)25-20-32-18-23-37(24-19-32)42(43,44)45/h2-9,11-26,39H,10,27-31H2,1H3,(H,47,51).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide?
N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide has a molecular weight of 690.81 g/mol, XLogP of 8.06, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-3-phenyl-2-[(4-pyridin-2-ylphenyl)methyl-[3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 67385149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).