[4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C28H37FIN2O3- — CID 163428342

IUPAC[4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESC[C@@H](N[I-]CCCC1CC[C@H](c2ccc(C(=O)N3CCC(O)CC3)cc2)C1)c1ccc(F)cc1O
InChIInChI=1S/C28H37FIN2O3/c1-19(26-11-10-24(29)18-27(26)34)31-30-14-2-3-20-4-5-23(17-20)21-6-8-22(9-7-21)28(35)32-15-12-25(33)13-16-32/h6-11,18-20,23,25,31,33-34H,2-5,12-17H2,1H3/q-1/t19-,20?,23+/m1/s1
InChIKeyXQSFCWHIKICADQ-HUJVSABWSA-N
MW595.52 g/mol
LogP2.15
Rot. Bonds9

About [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 163428342) has the molecular formula C28H37FIN2O3- and a molecular weight of 595.52 g/mol. Its IUPAC name is [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID163428342
Molecular FormulaC28H37FIN2O3-
Molecular Weight595.52 g/mol
Exact Mass595.18
IUPAC Name[4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESC[C@@H](N[I-]CCCC1CC[C@H](c2ccc(C(=O)N3CCC(O)CC3)cc2)C1)c1ccc(F)cc1O
InChIInChI=1S/C28H37FIN2O3/c1-19(26-11-10-24(29)18-27(26)34)31-30-14-2-3-20-4-5-23(17-20)21-6-8-22(9-7-21)28(35)32-15-12-25(33)13-16-32/h6-11,18-20,23,25,31,33-34H,2-5,12-17H2,1H3/q-1/t19-,20?,23+/m1/s1
InChIKeyXQSFCWHIKICADQ-HUJVSABWSA-N
XLogP2.15
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.52
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[4-[(1S)-3-ethylcyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70824841
3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 65069457
[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 159592094
2-[1-(cyclohexylmethylamino)ethyl]-5-fluorophenol
CID 63065844
2-[1-[(1-butylpiperidin-4-yl)amino]ethyl]-5-fluorophenol
CID 63066951
5-fluoro-2-[1-[(1-propan-2-ylpiperidin-4-yl)amino]ethyl]phenol
CID 63066713
[4-(cyclopropylmethylamino)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 81483492
N-[[4-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]acetamide
CID 43393426
[3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 66996846
2-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 63068169
5-fluoro-2-[1-[(4-methylcyclohexyl)amino]ethyl]phenol
CID 55145915
2,5-difluoro-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzenesulfonamide
CID 53103824

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 163428342) is [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is C[C@@H](N[I-]CCCC1CC[C@H](c2ccc(C(=O)N3CCC(O)CC3)cc2)C1)c1ccc(F)cc1O.
What is the InChIKey of [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is XQSFCWHIKICADQ-HUJVSABWSA-N. The full InChI is InChI=1S/C28H37FIN2O3/c1-19(26-11-10-24(29)18-27(26)34)31-30-14-2-3-20-4-5-23(17-20)21-6-8-22(9-7-21)28(35)32-15-12-25(33)13-16-32/h6-11,18-20,23,25,31,33-34H,2-5,12-17H2,1H3/q-1/t19-,20?,23+/m1/s1.
What are the key properties of [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 595.52 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-3-[3-[[(1R)-1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]iodanuidylpropyl]cyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 163428342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).