bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride

C52H58Cl2F6N6O4 — CID 159556564

IUPACbis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cl.Cl
InChIInChI=1S/2C26H28F3N3O2.2ClH/c2*1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;;/h2*2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);2*1H
InChIKeyCDTNKHBLXPBQNN-UHFFFAOYSA-N
MW1015.97 g/mol
LogP11.76
Rot. Bonds14

About bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride

bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride (PubChem CID 159556564) has the molecular formula C52H58Cl2F6N6O4 and a molecular weight of 1015.97 g/mol. Its IUPAC name is bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride.

Molecular Properties

Compound Namebis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride
PubChem CID159556564
Molecular FormulaC52H58Cl2F6N6O4
Molecular Weight1015.97 g/mol
Exact Mass1014.38
IUPAC Namebis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cl.Cl
InChIInChI=1S/2C26H28F3N3O2.2ClH/c2*1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;;/h2*2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);2*1H
InChIKeyCDTNKHBLXPBQNN-UHFFFAOYSA-N
XLogP11.76
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.97
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

HC067047
CID 2742550
2-methyl-N-(4-methylphenyl)-1-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-3-carboxamide
CID 2742391
2-methyl-1-(3-morpholinopropyl)-N,5-diphenyl-1H-pyrrole-3-carboxamide
CID 2742727
2-methyl-5-phenyl-1-propyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrole-3-carboxamide;hydrochloride
CID 49863777
2-methyl-N-(2-methylphenyl)-1-(3-morpholinopropyl)-5-phenyl-1H-pyrrole-3-carboxamide
CID 2742554
2-methyl-5-phenyl-1-(3-piperidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 71465909
5-tert-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 71465911
2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 71465984
5-tert-butyl-2-methyl-1-(3-morpholin-4-yl-3-oxopropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 71466050
2-methyl-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89944217
5-cyclohexyl-2-methyl-1-(3-morpholin-4-ylpropyl)-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89944299
2-methyl-1-(3-morpholin-4-ylpropyl)-5-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 89944654

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride?
The IUPAC name of bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride (CID 159556564) is bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride.
What is the SMILES notation for bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride?
The canonical SMILES for bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cl.Cl.
What is the InChIKey of bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride?
The InChIKey is CDTNKHBLXPBQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28F3N3O2.2ClH/c2*1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31;;/h2*2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33);2*1H.
What are the key properties of bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride?
bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride has a molecular weight of 1015.97 g/mol, XLogP of 11.76, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide);dihydrochloride is sourced from PubChem (CID 159556564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).