[(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone

C33H41FN2O3 — CID 25100837

IUPAC[(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESCc1c(F)cccc1[C@@]1(C)C=CC(CCCCN(C)C)(C(=O)[C@H]2CCCNC2)C=C1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H41FN2O3/c1-23-27(13-8-14-29(23)34)32(2)16-17-33(15-5-6-19-36(3)4,31(39)25-11-9-18-35-22-25)21-28(32)30(38)24-10-7-12-26(37)20-24/h7-8,10,12-14,16-17,20-21,25,35,37H,5-6,9,11,15,18-19,22H2,1-4H3/t25-,32+,33?/m0/s1
InChIKeyZTWHFQKOYNKKEN-XNIVWIEASA-N
MW532.70 g/mol
LogP5.76
Rot. Bonds10

About [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone

[(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone (PubChem CID 25100837) has the molecular formula C33H41FN2O3 and a molecular weight of 532.70 g/mol. Its IUPAC name is [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
PubChem CID25100837
Molecular FormulaC33H41FN2O3
Molecular Weight532.70 g/mol
Exact Mass532.31
IUPAC Name[(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESCc1c(F)cccc1[C@@]1(C)C=CC(CCCCN(C)C)(C(=O)[C@H]2CCCNC2)C=C1C(=O)c1cccc(O)c1
InChIInChI=1S/C33H41FN2O3/c1-23-27(13-8-14-29(23)34)32(2)16-17-33(15-5-6-19-36(3)4,31(39)25-11-9-18-35-22-25)21-28(32)30(38)24-10-7-12-26(37)20-24/h7-8,10,12-14,16-17,20-21,25,35,37H,5-6,9,11,15,18-19,22H2,1-4H3/t25-,32+,33?/m0/s1
InChIKeyZTWHFQKOYNKKEN-XNIVWIEASA-N
XLogP5.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
The IUPAC name of [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone (CID 25100837) is [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone.
What is the SMILES notation for [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
The canonical SMILES for [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone is Cc1c(F)cccc1[C@@]1(C)C=CC(CCCCN(C)C)(C(=O)[C@H]2CCCNC2)C=C1C(=O)c1cccc(O)c1.
What is the InChIKey of [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
The InChIKey is ZTWHFQKOYNKKEN-XNIVWIEASA-N. The full InChI is InChI=1S/C33H41FN2O3/c1-23-27(13-8-14-29(23)34)32(2)16-17-33(15-5-6-19-36(3)4,31(39)25-11-9-18-35-22-25)21-28(32)30(38)24-10-7-12-26(37)20-24/h7-8,10,12-14,16-17,20-21,25,35,37H,5-6,9,11,15,18-19,22H2,1-4H3/t25-,32+,33?/m0/s1.
What are the key properties of [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
[(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone has a molecular weight of 532.70 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1-[4-(dimethylamino)butyl]-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)-4-methylcyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone is sourced from PubChem (CID 25100837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).