N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide

C30H31F3N4O2 — CID 146225468

IUPACN-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide
SMILESCNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C30H31F3N4O2/c1-34-27(38)8-5-14-35-16-17-39-28-12-10-24(20-37-28)29(23-9-11-26-22(18-23)13-15-36-26)25(19-30(31,32)33)21-6-3-2-4-7-21/h2-4,6-7,9-13,15,18,20,35-36H,5,8,14,16-17,19H2,1H3,(H,34,38)/b29-25-
InChIKeyVKZZDMXRAUKHAF-GNVQSUKOSA-N
MW536.60 g/mol
LogP5.97
Rot. Bonds12

About N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide

N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide (PubChem CID 146225468) has the molecular formula C30H31F3N4O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide.

Molecular Properties

Compound NameN-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide
PubChem CID146225468
Molecular FormulaC30H31F3N4O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC NameN-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide
SMILESCNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ccc3c2)cn1
InChIInChI=1S/C30H31F3N4O2/c1-34-27(38)8-5-14-35-16-17-39-28-12-10-24(20-37-28)29(23-9-11-26-22(18-23)13-15-36-26)25(19-30(31,32)33)21-6-3-2-4-7-21/h2-4,6-7,9-13,15,18,20,35-36H,5,8,14,16-17,19H2,1H3,(H,34,38)/b29-25-
InChIKeyVKZZDMXRAUKHAF-GNVQSUKOSA-N
XLogP5.97
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?
The IUPAC name of N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide (CID 146225468) is N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide.
What is the SMILES notation for N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?
The canonical SMILES for N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide is CNC(=O)CCCNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3[nH]ccc3c2)cn1.
What is the InChIKey of N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?
The InChIKey is VKZZDMXRAUKHAF-GNVQSUKOSA-N. The full InChI is InChI=1S/C30H31F3N4O2/c1-34-27(38)8-5-14-35-16-17-39-28-12-10-24(20-37-28)29(23-9-11-26-22(18-23)13-15-36-26)25(19-30(31,32)33)21-6-3-2-4-7-21/h2-4,6-7,9-13,15,18,20,35-36H,5,8,14,16-17,19H2,1H3,(H,34,38)/b29-25-.
What are the key properties of N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide?
N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide has a molecular weight of 536.60 g/mol, XLogP of 5.97, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[[5-[(Z)-4,4,4-trifluoro-1-(1H-indol-5-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethylamino]butanamide is sourced from PubChem (CID 146225468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).