N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide

C34H42F4N4O5 — CID 143515253

IUPACN-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc2c(cc1F)/C(=C/c1[nH]c(C)c(C(=O)N3CCC(O)(CCCC4CCCCCC4)CC3)c1C(F)(F)F)C(=O)N2
InChIInChI=1S/C34H42F4N4O5/c1-20-29(32(45)42-14-12-33(46,13-15-42)11-7-10-21-8-5-3-4-6-9-21)30(34(36,37)38)27(39-20)17-23-22-16-24(35)26(40-28(43)19-47-2)18-25(22)41-31(23)44/h16-18,21,39,46H,3-15,19H2,1-2H3,(H,40,43)(H,41,44)/b23-17-
InChIKeyVTRCVIXAPNDPIX-QJOMJCCJSA-N
MW662.73 g/mol
LogP6.67
Rot. Bonds9

About N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide

N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide (PubChem CID 143515253) has the molecular formula C34H42F4N4O5 and a molecular weight of 662.73 g/mol. Its IUPAC name is N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide
PubChem CID143515253
Molecular FormulaC34H42F4N4O5
Molecular Weight662.73 g/mol
Exact Mass662.31
IUPAC NameN-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cc2c(cc1F)/C(=C/c1[nH]c(C)c(C(=O)N3CCC(O)(CCCC4CCCCCC4)CC3)c1C(F)(F)F)C(=O)N2
InChIInChI=1S/C34H42F4N4O5/c1-20-29(32(45)42-14-12-33(46,13-15-42)11-7-10-21-8-5-3-4-6-9-21)30(34(36,37)38)27(39-20)17-23-22-16-24(35)26(40-28(43)19-47-2)18-25(22)41-31(23)44/h16-18,21,39,46H,3-15,19H2,1-2H3,(H,40,43)(H,41,44)/b23-17-
InChIKeyVTRCVIXAPNDPIX-QJOMJCCJSA-N
XLogP6.67
TPSA123.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.73
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide?
The IUPAC name of N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide (CID 143515253) is N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide?
The canonical SMILES for N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide is COCC(=O)Nc1cc2c(cc1F)/C(=C/c1[nH]c(C)c(C(=O)N3CCC(O)(CCCC4CCCCCC4)CC3)c1C(F)(F)F)C(=O)N2.
What is the InChIKey of N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide?
The InChIKey is VTRCVIXAPNDPIX-QJOMJCCJSA-N. The full InChI is InChI=1S/C34H42F4N4O5/c1-20-29(32(45)42-14-12-33(46,13-15-42)11-7-10-21-8-5-3-4-6-9-21)30(34(36,37)38)27(39-20)17-23-22-16-24(35)26(40-28(43)19-47-2)18-25(22)41-31(23)44/h16-18,21,39,46H,3-15,19H2,1-2H3,(H,40,43)(H,41,44)/b23-17-.
What are the key properties of N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide?
N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide has a molecular weight of 662.73 g/mol, XLogP of 6.67, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[[4-[4-(3-cycloheptylpropyl)-4-hydroxypiperidine-1-carbonyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-2-oxo-1H-indol-6-yl]-2-methoxyacetamide is sourced from PubChem (CID 143515253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).