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

C32H38F2N2O3 — CID 25100684

IUPAC[(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESCc1c(F)cccc1[C@]1(F)C=CC(CCCCN(C)C)(C(=O)[C@H]2CCCNC2)C=C1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H38F2N2O3/c1-22-26(12-7-13-28(22)33)32(34)16-15-31(14-4-5-18-36(2)3,30(39)24-10-8-17-35-21-24)20-27(32)29(38)23-9-6-11-25(37)19-23/h6-7,9,11-13,15-16,19-20,24,35,37H,4-5,8,10,14,17-18,21H2,1-3H3/t24-,31?,32+/m0/s1
InChIKeyVYTDHSKCANHMQA-OSJVCQNFSA-N
MW536.66 g/mol
LogP5.67
Rot. Bonds10

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

[(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone (PubChem CID 25100684) has the molecular formula C32H38F2N2O3 and a molecular weight of 536.66 g/mol. Its IUPAC name is [(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone.

Molecular Properties

Compound Name[(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
PubChem CID25100684
Molecular FormulaC32H38F2N2O3
Molecular Weight536.66 g/mol
Exact Mass536.29
IUPAC Name[(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone
SMILESCc1c(F)cccc1[C@]1(F)C=CC(CCCCN(C)C)(C(=O)[C@H]2CCCNC2)C=C1C(=O)c1cccc(O)c1
InChIInChI=1S/C32H38F2N2O3/c1-22-26(12-7-13-28(22)33)32(34)16-15-31(14-4-5-18-36(2)3,30(39)24-10-8-17-35-21-24)20-27(32)29(38)23-9-6-11-25(37)19-23/h6-7,9,11-13,15-16,19-20,24,35,37H,4-5,8,10,14,17-18,21H2,1-3H3/t24-,31?,32+/m0/s1
InChIKeyVYTDHSKCANHMQA-OSJVCQNFSA-N
XLogP5.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.67
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-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
The IUPAC name of [(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone (CID 25100684) is [(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone.
What is the SMILES notation for [(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
The canonical SMILES for [(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone is Cc1c(F)cccc1[C@]1(F)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-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
The InChIKey is VYTDHSKCANHMQA-OSJVCQNFSA-N. The full InChI is InChI=1S/C32H38F2N2O3/c1-22-26(12-7-13-28(22)33)32(34)16-15-31(14-4-5-18-36(2)3,30(39)24-10-8-17-35-21-24)20-27(32)29(38)23-9-6-11-25(37)19-23/h6-7,9,11-13,15-16,19-20,24,35,37H,4-5,8,10,14,17-18,21H2,1-3H3/t24-,31?,32+/m0/s1.
What are the key properties of [(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone?
[(4R)-1-[4-(dimethylamino)butyl]-4-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone has a molecular weight of 536.66 g/mol, XLogP of 5.67, 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-fluoro-4-(3-fluoro-2-methylphenyl)-3-(3-hydroxybenzoyl)cyclohexa-2,5-dien-1-yl]-[(3S)-piperidin-3-yl]methanone is sourced from PubChem (CID 25100684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).