1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone

C30H40FNO3 — CID 147328914

IUPAC1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
SMILESCOc1cc([C@@H](C)C[C@H]2CC[C@@H](c3ccc(C(=O)CC4CCN(CCO)CC4)cc3)C2)ccc1F
InChIInChI=1S/C30H40FNO3/c1-21(26-9-10-28(31)30(20-26)35-2)17-23-3-4-27(18-23)24-5-7-25(8-6-24)29(34)19-22-11-13-32(14-12-22)15-16-33/h5-10,20-23,27,33H,3-4,11-19H2,1-2H3/t21-,23+,27+/m0/s1
InChIKeyDBGYHQVOBYNIGP-VBANMALSSA-N
MW481.65 g/mol
LogP6.19
Rot. Bonds10

About 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone

1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone (PubChem CID 147328914) has the molecular formula C30H40FNO3 and a molecular weight of 481.65 g/mol. Its IUPAC name is 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
PubChem CID147328914
Molecular FormulaC30H40FNO3
Molecular Weight481.65 g/mol
Exact Mass481.30
IUPAC Name1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
SMILESCOc1cc([C@@H](C)C[C@H]2CC[C@@H](c3ccc(C(=O)CC4CCN(CCO)CC4)cc3)C2)ccc1F
InChIInChI=1S/C30H40FNO3/c1-21(26-9-10-28(31)30(20-26)35-2)17-23-3-4-27(18-23)24-5-7-25(8-6-24)29(34)19-22-11-13-32(14-12-22)15-16-33/h5-10,20-23,27,33H,3-4,11-19H2,1-2H3/t21-,23+,27+/m0/s1
InChIKeyDBGYHQVOBYNIGP-VBANMALSSA-N
XLogP6.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.65
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 159592094
4-[2-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]acetyl]piperazin-2-one;formic acid
CID 160600941
4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile
CID 152872031
4-[3-[1-(4-fluoro-3-methoxyphenyl)ethylamino]cyclopentyl]-N-[7-hydroxy-4-(2-hydroxyethyl)heptyl]benzamide
CID 91531453
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
CID 159651416
1-fluoro-4-methoxy-2-[(2S)-1-[(3S)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
CID 158069261
1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one
CID 147635890
4-[4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
1-(4-fluoro-3-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 82993850
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone (CID 147328914) is 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone is COc1cc([C@@H](C)C[C@H]2CC[C@@H](c3ccc(C(=O)CC4CCN(CCO)CC4)cc3)C2)ccc1F.
What is the InChIKey of 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
The InChIKey is DBGYHQVOBYNIGP-VBANMALSSA-N. The full InChI is InChI=1S/C30H40FNO3/c1-21(26-9-10-28(31)30(20-26)35-2)17-23-3-4-27(18-23)24-5-7-25(8-6-24)29(34)19-22-11-13-32(14-12-22)15-16-33/h5-10,20-23,27,33H,3-4,11-19H2,1-2H3/t21-,23+,27+/m0/s1.
What are the key properties of 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone?
1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone has a molecular weight of 481.65 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 147328914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).