7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide

C36H35F2N3O3 — CID 150840525

IUPAC7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide
SMILESCOCCNC(=O)c1cccc2c1=C1C(C)=CC(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5F)cc4)CC3)C=C1N=2
InChIInChI=1S/C36H35F2N3O3/c1-22-18-24(20-32-33(22)34-29(4-3-5-31(34)40-32)35(42)39-14-17-44-2)19-23-12-15-41(16-13-23)36(43)26-8-6-25(7-9-26)28-11-10-27(37)21-30(28)38/h3-11,18,20-21,23-24H,12-17,19H2,1-2H3,(H,39,42)
InChIKeyKNWRSOCCOSDBHH-UHFFFAOYSA-N
MW595.69 g/mol
LogP5.19
Rot. Bonds8

About 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide

7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide (PubChem CID 150840525) has the molecular formula C36H35F2N3O3 and a molecular weight of 595.69 g/mol. Its IUPAC name is 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide.

Molecular Properties

Compound Name7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide
PubChem CID150840525
Molecular FormulaC36H35F2N3O3
Molecular Weight595.69 g/mol
Exact Mass595.26
IUPAC Name7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide
SMILESCOCCNC(=O)c1cccc2c1=C1C(C)=CC(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5F)cc4)CC3)C=C1N=2
InChIInChI=1S/C36H35F2N3O3/c1-22-18-24(20-32-33(22)34-29(4-3-5-31(34)40-32)35(42)39-14-17-44-2)19-23-12-15-41(16-13-23)36(43)26-8-6-25(7-9-26)28-11-10-27(37)21-30(28)38/h3-11,18,20-21,23-24H,12-17,19H2,1-2H3,(H,39,42)
InChIKeyKNWRSOCCOSDBHH-UHFFFAOYSA-N
XLogP5.19
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US10150767, Example 3
CID 137796668
US10150767, Example 30
CID 137796688
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CID 24246361
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CID 58091103
[4-(2-fluorophenyl)phenyl]-[4-[(5-methyl-3H-pyrrol-2-yl)methyl]piperidin-1-yl]methanone
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CID 58494547
4-[(3-Fluorophenyl)-piperidin-4-yl-methyl]-phenyl-morpholin-4-yl-methanone
CID 69244219
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CID 88252311
4-[(3E,4E)-4-[(Z)-2-aminoprop-1-enyl]-1-(2,4-difluorophenyl)-3-hydroxyiminohepta-4,6-dienyl]-N-[(2R)-2-hydroxypropyl]benzamide
CID 88588391
[2-[3-fluoro-4-[(Z)-1-prop-1-en-2-yliminobut-2-en-2-yl]phenyl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 122552373
[2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 122552375
[2-[3-fluoro-4-[(Z)-1-(2-methylprop-2-enylideneamino)prop-1-enyl]phenyl]phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 122552376

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide?
The IUPAC name of 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide (CID 150840525) is 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide.
What is the SMILES notation for 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide?
The canonical SMILES for 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide is COCCNC(=O)c1cccc2c1=C1C(C)=CC(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5F)cc4)CC3)C=C1N=2.
What is the InChIKey of 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide?
The InChIKey is KNWRSOCCOSDBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F2N3O3/c1-22-18-24(20-32-33(22)34-29(4-3-5-31(34)40-32)35(42)39-14-17-44-2)19-23-12-15-41(16-13-23)36(43)26-8-6-25(7-9-26)28-11-10-27(37)21-30(28)38/h3-11,18,20-21,23-24H,12-17,19H2,1-2H3,(H,39,42).
What are the key properties of 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide?
7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide has a molecular weight of 595.69 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[4-(2,4-difluorophenyl)benzoyl]piperidin-4-yl]methyl]-N-(2-methoxyethyl)-5-methyl-7H-carbazole-4-carboxamide is sourced from PubChem (CID 150840525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).