2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide

C26H28F3N5O4S — CID 118112629

IUPAC2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)N(Cc3ccc(OC)cc3)OC(F)(F)F)s2)CC1
InChIInChI=1S/C26H28F3N5O4S/c1-30-24(35)21-4-3-11-31-23(21)33-14-12-32(13-15-33)17-20-9-10-22(39-20)25(36)34(38-26(27,28)29)16-18-5-7-19(37-2)8-6-18/h3-11H,12-17H2,1-2H3,(H,30,35)
InChIKeyAYNFURNQSXXWIR-UHFFFAOYSA-N
MW563.60 g/mol
LogP3.93
Rot. Bonds9

About 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide

2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (PubChem CID 118112629) has the molecular formula C26H28F3N5O4S and a molecular weight of 563.60 g/mol. Its IUPAC name is 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
PubChem CID118112629
Molecular FormulaC26H28F3N5O4S
Molecular Weight563.60 g/mol
Exact Mass563.18
IUPAC Name2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
SMILESCNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)N(Cc3ccc(OC)cc3)OC(F)(F)F)s2)CC1
InChIInChI=1S/C26H28F3N5O4S/c1-30-24(35)21-4-3-11-31-23(21)33-14-12-32(13-15-33)17-20-9-10-22(39-20)25(36)34(38-26(27,28)29)16-18-5-7-19(37-2)8-6-18/h3-11H,12-17H2,1-2H3,(H,30,35)
InChIKeyAYNFURNQSXXWIR-UHFFFAOYSA-N
XLogP3.93
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide 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

N-(3-Methoxyphenyl)-5-methyl-4-oxo-3-{2-oxo-2-[4-(pyridin-2-YL)piperazin-1-YL]ethyl}-3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 20969180
6-(2-Amino-4-pyridinyl)-3-[(3-methoxyphenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 156021995
2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
CID 11307354
Cav|A2|A1&NET-IN-1
CID 142566915
N-[6-[(4-methoxybenzoyl)amino]pyridin-3-yl]thiophene-2-carboxamide
CID 1452920
N''-[2-keto-2-(p-anisylamino)ethyl]-N-(2-pyridyl)-N''-(2-thenyl)succinamide
CID 3204877
2-{2,4-dioxo-3-[(thiophen-2-yl)methyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-1-yl}-N-(2-methoxyphenyl)acetamide
CID 16010585
(S)-2-(4-methoxyphenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52942478
(S)-2-(2-methoxyphenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52944876
2-(3-Methoxyphenyl)-4-((S)-piperidin-3-ylamino)thieno[3,2-C]pyridine-7-carboxamide
CID 52946076
(S)-4-(piperidin-3-ylamino)-2-(4-(trifluoromethoxy)phenyl)thieno[3,2-c]pyridine-7-carboxamide
CID 52948596
(S)-2-(5-fluoro-2-methoxyphenyl)-4-(piperidin-3-ylamino)thieno[3,2-c]pyridine-7-carboxamide
CID 52948639

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide (CID 118112629) is 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is CNC(=O)c1cccnc1N1CCN(Cc2ccc(C(=O)N(Cc3ccc(OC)cc3)OC(F)(F)F)s2)CC1.
What is the InChIKey of 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
The InChIKey is AYNFURNQSXXWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4S/c1-30-24(35)21-4-3-11-31-23(21)33-14-12-32(13-15-33)17-20-9-10-22(39-20)25(36)34(38-26(27,28)29)16-18-5-7-19(37-2)8-6-18/h3-11H,12-17H2,1-2H3,(H,30,35).
What are the key properties of 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide?
2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide has a molecular weight of 563.60 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[(4-methoxyphenyl)methyl-(trifluoromethoxy)carbamoyl]thiophen-2-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 118112629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).