3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide

C31H35F4N5O3 — CID 146361458

IUPAC3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F
InChIInChI=1S/C31H35F4N5O3/c1-4-20-19-39(30(42)23-9-6-7-11-24(23)31(33,34)35)17-18-40(20)25-13-12-21(22-10-8-14-38-29(22)43-5-2)27(32)26(25)28(41)37-16-15-36-3/h6-14,20,36H,4-5,15-19H2,1-3H3,(H,37,41)/t20-/m1/s1
InChIKeyZFNDVKOHVRKMMU-HXUWFJFHSA-N
MW601.65 g/mol
LogP5.00
Rot. Bonds10

About 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide

3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide (PubChem CID 146361458) has the molecular formula C31H35F4N5O3 and a molecular weight of 601.65 g/mol. Its IUPAC name is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
PubChem CID146361458
Molecular FormulaC31H35F4N5O3
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC Name3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide
SMILESCCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F
InChIInChI=1S/C31H35F4N5O3/c1-4-20-19-39(30(42)23-9-6-7-11-24(23)31(33,34)35)17-18-40(20)25-13-12-21(22-10-8-14-38-29(22)43-5-2)27(32)26(25)28(41)37-16-15-36-3/h6-14,20,36H,4-5,15-19H2,1-3H3,(H,37,41)/t20-/m1/s1
InChIKeyZFNDVKOHVRKMMU-HXUWFJFHSA-N
XLogP5.00
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

4-[(4-Methylpiperazin-1-Yl)methyl]-N-(4-Methyl-3-{[1-(Pyridin-3-Ylcarbonyl)piperidin-4-Yl]oxy}phenyl)-3-(Trifluoromethyl)benzamide
CID 121232411
N-[3,3-Bis-(4-fluorophenyl)-propyl]-6-(2,2,2-trifluoro-ethoxy)-nicotinamide
CID 44475365
4-[(5-fluoro-2-pyridinyl)oxy]-N-methyl-N-[3-methyl-4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]cyclohexane-1-carboxamide
CID 56960875
N-[6-methyl-5-(5-morpholin-4-yl-6-propan-2-yloxypyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90407961
N-[5-(6-methoxy-5-morpholin-4-ylpyridin-3-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90408582
N-[5-[6-[(3R,4S)-3-fluorooxan-4-yl]oxy-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117609669
3-[2-(4-aminophenyl)ethoxy]-4-fluoro-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
CID 22052465
2-[4-(aminomethyl)piperidin-1-yl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 155510829
5-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10223831
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
(S)-2-(2-Isopropoxy-pyridine-4-carbonyl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid (4-pentyl-phenyl)-amide
CID 11248737
4-(6-Methoxy-3-pyridyl)-N-[2-methyl-3-[(6-oxo-4-piperazin-1-yl-pyridazin-1-yl)methyl]phenyl]benzamide
CID 25209705

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide (CID 146361458) is 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide is CCOc1ncccc1-c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)C[C@H]2CC)c(C(=O)NCCNC)c1F.
What is the InChIKey of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is ZFNDVKOHVRKMMU-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H35F4N5O3/c1-4-20-19-39(30(42)23-9-6-7-11-24(23)31(33,34)35)17-18-40(20)25-13-12-21(22-10-8-14-38-29(22)43-5-2)27(32)26(25)28(41)37-16-15-36-3/h6-14,20,36H,4-5,15-19H2,1-3H3,(H,37,41)/t20-/m1/s1.
What are the key properties of 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide?
3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 601.65 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3-pyridinyl)-6-[(2R)-2-ethyl-4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-2-fluoro-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 146361458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).