(E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C31H38FN3O — CID 145100154

IUPAC(E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1ccc(F)cc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C31H38FN3O/c1-25(2)35(22-19-27-13-16-30(32)17-14-27)24-29-11-9-26(10-12-29)7-4-3-5-21-34-31(36)18-15-28-8-6-20-33-23-28/h6,8-18,20,23,25H,3-5,7,19,21-22,24H2,1-2H3,(H,34,36)/b18-15+
InChIKeyMODZVRCHYLDRBL-OBGWFSINSA-N
MW487.66 g/mol
LogP6.22
Rot. Bonds14

About (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 145100154) has the molecular formula C31H38FN3O and a molecular weight of 487.66 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID145100154
Molecular FormulaC31H38FN3O
Molecular Weight487.66 g/mol
Exact Mass487.30
IUPAC Name(E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
SMILESCC(C)N(CCc1ccc(F)cc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIInChI=1S/C31H38FN3O/c1-25(2)35(22-19-27-13-16-30(32)17-14-27)24-29-11-9-26(10-12-29)7-4-3-5-21-34-31(36)18-15-28-8-6-20-33-23-28/h6,8-18,20,23,25H,3-5,7,19,21-22,24H2,1-2H3,(H,34,36)/b18-15+
InChIKeyMODZVRCHYLDRBL-OBGWFSINSA-N
XLogP6.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 145100154) is (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is CC(C)N(CCc1ccc(F)cc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1.
What is the InChIKey of (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is MODZVRCHYLDRBL-OBGWFSINSA-N. The full InChI is InChI=1S/C31H38FN3O/c1-25(2)35(22-19-27-13-16-30(32)17-14-27)24-29-11-9-26(10-12-29)7-4-3-5-21-34-31(36)18-15-28-8-6-20-33-23-28/h6,8-18,20,23,25H,3-5,7,19,21-22,24H2,1-2H3,(H,34,36)/b18-15+.
What are the key properties of (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 487.66 g/mol, XLogP of 6.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[4-[[2-(4-fluorophenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 145100154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).