1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen

C26H39FO5S — CID 159537565

IUPAC1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen
SMILESC.COc1cc(F)ccc1[C@@H](C)CC1CC[C@@H](c2ccc(OCC(=O)CS(C)(=O)=O)cc2)C1.[H][H].[H][H]
InChIInChI=1S/C25H31FO5S.CH4.2H2/c1-17(24-11-8-21(26)14-25(24)30-2)12-18-4-5-20(13-18)19-6-9-23(10-7-19)31-15-22(27)16-32(3,28)29;;;/h6-11,14,17-18,20H,4-5,12-13,15-16H2,1-3H3;1H4;2*1H/t17-,18?,20+;;;/m0.../s1
InChIKeyMDUBNVNRCAERKC-TYCSEPKLSA-N
MW482.66 g/mol
LogP6.03
Rot. Bonds10

About 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen

1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen (PubChem CID 159537565) has the molecular formula C26H39FO5S and a molecular weight of 482.66 g/mol. Its IUPAC name is 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen
PubChem CID159537565
Molecular FormulaC26H39FO5S
Molecular Weight482.66 g/mol
Exact Mass482.25
IUPAC Name1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen
SMILESC.COc1cc(F)ccc1[C@@H](C)CC1CC[C@@H](c2ccc(OCC(=O)CS(C)(=O)=O)cc2)C1.[H][H].[H][H]
InChIInChI=1S/C25H31FO5S.CH4.2H2/c1-17(24-11-8-21(26)14-25(24)30-2)12-18-4-5-20(13-18)19-6-9-23(10-7-19)31-15-22(27)16-32(3,28)29;;;/h6-11,14,17-18,20H,4-5,12-13,15-16H2,1-3H3;1H4;2*1H/t17-,18?,20+;;;/m0.../s1
InChIKeyMDUBNVNRCAERKC-TYCSEPKLSA-N
XLogP6.03
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile
CID 152872031
1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
CID 158069261
1-[4-[(1R)-3-[(2S)-2-(4-methylnaphthalen-1-yl)propyl]cyclopentyl]phenoxy]propan-2-one
CID 158711749
5-[(1S)-3-[(2S)-2-(2-fluoro-5-methoxyphenyl)propyl]cyclopentyl]-1H-pyridin-2-one
CID 153215199
2-[2-fluoro-4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]acetic acid
CID 153234852
[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 159592094
2-(4-fluoro-2-methoxyphenyl)propan-1-ol
CID 105426240
2-methyl-2-[4-[3-[(2S)-2-naphthalen-1-ylpropyl]cyclopentyl]phenoxy]propanoic acid
CID 161070660
[4-[3-[(2S)-2-(3-methoxyphenyl)propyl]cyclopentyl]phenyl]methanol
CID 153141221
2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
CID 159651416
N-[(4-cyclopropylphenyl)methyl]-4-fluoro-2-methoxyaniline
CID 79978801
2-[4-[3-[1-(3-ethoxyphenyl)ethylamino]cyclopentyl]phenoxy]-N-methylsulfonylacetamide
CID 75298781

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen?
The IUPAC name of 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen (CID 159537565) is 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen.
What is the SMILES notation for 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen?
The canonical SMILES for 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen is C.COc1cc(F)ccc1[C@@H](C)CC1CC[C@@H](c2ccc(OCC(=O)CS(C)(=O)=O)cc2)C1.[H][H].[H][H].
What is the InChIKey of 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen?
The InChIKey is MDUBNVNRCAERKC-TYCSEPKLSA-N. The full InChI is InChI=1S/C25H31FO5S.CH4.2H2/c1-17(24-11-8-21(26)14-25(24)30-2)12-18-4-5-20(13-18)19-6-9-23(10-7-19)31-15-22(27)16-32(3,28)29;;;/h6-11,14,17-18,20H,4-5,12-13,15-16H2,1-3H3;1H4;2*1H/t17-,18?,20+;;;/m0.../s1.
What are the key properties of 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen?
1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen has a molecular weight of 482.66 g/mol, XLogP of 6.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen is sourced from PubChem (CID 159537565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).