ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol

C38H51F6N5O5S — CID 143604007

IUPACethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol
SMILESCC.CCCC1C(C(=O)N2CCN(c3ccccc3C(=O)NCCOC)CC2)CCCN1C.O=Cc1cnccc1C(F)(F)F.Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C24H38N4O3.C7H4F3NO.C5H3F3OS.C2H6/c1-4-8-21-20(10-7-13-26(21)2)24(30)28-16-14-27(15-17-28)22-11-6-5-9-19(22)23(29)25-12-18-31-3;8-7(9,10)6-1-2-11-3-5(6)4-12;6-5(7,8)4-1-3(9)2-10-4;1-2/h5-6,9,11,20-21H,4,7-8,10,12-18H2,1-3H3,(H,25,29);1-4H;1-2,9H;1-2H3
InChIKeyDKEMDKKZNQISTL-UHFFFAOYSA-N
MW803.91 g/mol
LogP7.63
Rot. Bonds9

About ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol

ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol (PubChem CID 143604007) has the molecular formula C38H51F6N5O5S and a molecular weight of 803.91 g/mol. Its IUPAC name is ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol.

Molecular Properties

Compound Nameethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol
PubChem CID143604007
Molecular FormulaC38H51F6N5O5S
Molecular Weight803.91 g/mol
Exact Mass803.35
IUPAC Nameethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol
SMILESCC.CCCC1C(C(=O)N2CCN(c3ccccc3C(=O)NCCOC)CC2)CCCN1C.O=Cc1cnccc1C(F)(F)F.Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C24H38N4O3.C7H4F3NO.C5H3F3OS.C2H6/c1-4-8-21-20(10-7-13-26(21)2)24(30)28-16-14-27(15-17-28)22-11-6-5-9-19(22)23(29)25-12-18-31-3;8-7(9,10)6-1-2-11-3-5(6)4-12;6-5(7,8)4-1-3(9)2-10-4;1-2/h5-6,9,11,20-21H,4,7-8,10,12-18H2,1-3H3,(H,25,29);1-4H;1-2,9H;1-2H3
InChIKeyDKEMDKKZNQISTL-UHFFFAOYSA-N
XLogP7.63
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol?
The IUPAC name of ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol (CID 143604007) is ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol.
What is the SMILES notation for ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol?
The canonical SMILES for ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol is CC.CCCC1C(C(=O)N2CCN(c3ccccc3C(=O)NCCOC)CC2)CCCN1C.O=Cc1cnccc1C(F)(F)F.Oc1csc(C(F)(F)F)c1.
What is the InChIKey of ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol?
The InChIKey is DKEMDKKZNQISTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3.C7H4F3NO.C5H3F3OS.C2H6/c1-4-8-21-20(10-7-13-26(21)2)24(30)28-16-14-27(15-17-28)22-11-6-5-9-19(22)23(29)25-12-18-31-3;8-7(9,10)6-1-2-11-3-5(6)4-12;6-5(7,8)4-1-3(9)2-10-4;1-2/h5-6,9,11,20-21H,4,7-8,10,12-18H2,1-3H3,(H,25,29);1-4H;1-2,9H;1-2H3.
What are the key properties of ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol?
ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol has a molecular weight of 803.91 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol is sourced from PubChem (CID 143604007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).