2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate

C55H63F3N6O7 — CID 159579558

IUPAC2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
SMILESCc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C29H35N3O4.C26H28F3N3O3/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-19-23(25(33)30-21-9-5-10-22(17-21)35-26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
InChIKeyMIVLBMUGRUFYFJ-UHFFFAOYSA-N
MW977.14 g/mol
LogP10.34
Rot. Bonds17

About 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate

2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate (PubChem CID 159579558) has the molecular formula C55H63F3N6O7 and a molecular weight of 977.14 g/mol. Its IUPAC name is 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
PubChem CID159579558
Molecular FormulaC55H63F3N6O7
Molecular Weight977.14 g/mol
Exact Mass976.47
IUPAC Name2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate
SMILESCc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1
InChIInChI=1S/C29H35N3O4.C26H28F3N3O3/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-19-23(25(33)30-21-9-5-10-22(17-21)35-26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
InChIKeyMIVLBMUGRUFYFJ-UHFFFAOYSA-N
XLogP10.34
TPSA128.53 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.14
LogP ≤ 510.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

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CID 4565464
Tert-butyl 3-[1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindol-6-yl]oxypyrrolidine-1-carboxylate
CID 44233747
Ethyl 1-{2-[(2,5-diethoxyphenyl)carbamoyl]ethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 16034366
Ethyl 1-{2-[(1-benzylpiperidin-4-YL)carbamoyl]ethyl}-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16194273
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-7-methoxy-2-methylquinoline-3-carboxamide
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(5R)-7-[4-[[4-[6-[4-[[1-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-5-(4-fluorophenyl)-4-phenyl-2-propan-2-ylpyrrole-3-carbonyl]amino]phenoxy]hexoxy]phenyl]carbamoyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 60069376
benzoic acid (S)-1-{1-[2,4-dimethyl-6-(3-trifluoromethoxy-phenyl)-pyridine-3-carbonyl]-piperidin-4-yl}-pyrrolidin-2-ylmethyl ester
CID 66901636
Ethyl 2-ethoxy-3-[4-[2-[5-(4-fluorophenyl)-3-[(3-phenylphenyl)carbamoyl]-2-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 69902034
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide
CID 72195397

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
The IUPAC name of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate (CID 159579558) is 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate.
What is the SMILES notation for 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
The canonical SMILES for 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate is Cc1c(C(=O)Nc2cccc(C(=O)OC(C)C)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.Cc1c(C(=O)Nc2cccc(OC(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1.
What is the InChIKey of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
The InChIKey is MIVLBMUGRUFYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4.C26H28F3N3O3/c1-21(2)36-29(34)24-11-7-12-25(19-24)30-28(33)26-20-27(23-9-5-4-6-10-23)32(22(26)3)14-8-13-31-15-17-35-18-16-31;1-19-23(25(33)30-21-9-5-10-22(17-21)35-26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h4-7,9-12,19-21H,8,13-18H2,1-3H3,(H,30,33);2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33).
What are the key properties of 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate?
2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate has a molecular weight of 977.14 g/mol, XLogP of 10.34, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethoxy)phenyl]pyrrole-3-carboxamide;propan-2-yl 3-[[2-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrole-3-carbonyl]amino]benzoate is sourced from PubChem (CID 159579558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).