(1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one

C33H46FNO5S — CID 58336082

IUPAC(1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one
SMILESO=C(CCCCCS(=O)(=O)C1CCCCC1)C[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H46FNO5S/c34-29-19-20-35(24-29)23-28(22-30(36)12-6-3-9-21-41(38,39)32-13-7-2-8-14-32)33(37)27-15-17-31(18-16-27)40-25-26-10-4-1-5-11-26/h1,4-5,10-11,15-18,28-29,32-33,37H,2-3,6-9,12-14,19-25H2/t28-,29-,33-/m1/s1
InChIKeyUUKGMVPYUFJBMF-GOGFDQBKSA-N
MW587.80 g/mol
LogP6.23
Rot. Bonds16

About (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one

(1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one (PubChem CID 58336082) has the molecular formula C33H46FNO5S and a molecular weight of 587.80 g/mol. Its IUPAC name is (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one.

Molecular Properties

Compound Name(1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one
PubChem CID58336082
Molecular FormulaC33H46FNO5S
Molecular Weight587.80 g/mol
Exact Mass587.31
IUPAC Name(1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one
SMILESO=C(CCCCCS(=O)(=O)C1CCCCC1)C[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C33H46FNO5S/c34-29-19-20-35(24-29)23-28(22-30(36)12-6-3-9-21-41(38,39)32-13-7-2-8-14-32)33(37)27-15-17-31(18-16-27)40-25-26-10-4-1-5-11-26/h1,4-5,10-11,15-18,28-29,32-33,37H,2-3,6-9,12-14,19-25H2/t28-,29-,33-/m1/s1
InChIKeyUUKGMVPYUFJBMF-GOGFDQBKSA-N
XLogP6.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.80
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 161199122
1-(3-fluoropyrrolidin-1-yl)-N-methyl-3-(4-phenylmethoxyphenyl)propan-2-amine
CID 129294850
1-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 11363941
1-[2-[3-(dimethylamino)pyrrolidin-1-yl]-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 72817720
N-[(1R,2R)-1-(4-butoxyphenyl)-3-[(3R)-3-fluoropyrrolidin-1-yl]-1-hydroxypropan-2-yl]-6-cyclobutyloxyhexanamide
CID 59530657
1-[2-(3-ethylazepan-1-yl)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexan-1-ol
CID 143036732
(2R)-2-hydroxy-2-[(2S)-1-(4-phenylmethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 18635784
4-bromo-1-(4-phenylmethoxyphenyl)butane-1,2-diol
CID 171893021
5-cyclohexylsulfonylpentanoic acid
CID 60872104
2-cycloheptyl-2-(4-phenylmethoxyphenyl)ethanamine
CID 83973210
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
benzyl N-cycloprop-2-en-1-yl-N-[(1R,2R)-1-(4-cyclopropyloxyphenyl)-1-hydroxy-3-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 163547277

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one?
The IUPAC name of (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one (CID 58336082) is (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one.
What is the SMILES notation for (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one?
The canonical SMILES for (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one is O=C(CCCCCS(=O)(=O)C1CCCCC1)C[C@H](CN1CC[C@@H](F)C1)[C@H](O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one?
The InChIKey is UUKGMVPYUFJBMF-GOGFDQBKSA-N. The full InChI is InChI=1S/C33H46FNO5S/c34-29-19-20-35(24-29)23-28(22-30(36)12-6-3-9-21-41(38,39)32-13-7-2-8-14-32)33(37)27-15-17-31(18-16-27)40-25-26-10-4-1-5-11-26/h1,4-5,10-11,15-18,28-29,32-33,37H,2-3,6-9,12-14,19-25H2/t28-,29-,33-/m1/s1.
What are the key properties of (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one?
(1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one has a molecular weight of 587.80 g/mol, XLogP of 6.23, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-9-cyclohexylsulfonyl-2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-1-hydroxy-1-(4-phenylmethoxyphenyl)nonan-4-one is sourced from PubChem (CID 58336082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).