4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile

C25H28FNO2 — CID 152872031

IUPAC4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile
SMILESCOc1cc(F)ccc1[C@@H](C)CC1CC[C@H](c2ccc(C(=O)CCC#N)cc2)C1
InChIInChI=1S/C25H28FNO2/c1-17(23-12-11-22(26)16-25(23)29-2)14-18-5-6-21(15-18)19-7-9-20(10-8-19)24(28)4-3-13-27/h7-12,16-18,21H,3-6,14-15H2,1-2H3/t17-,18?,21-/m0/s1
InChIKeyTZPAEQGJWSZBOA-XBZLUXOVSA-N
MW393.50 g/mol
LogP6.40
Rot. Bonds8

About 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile

4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile (PubChem CID 152872031) has the molecular formula C25H28FNO2 and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile
PubChem CID152872031
Molecular FormulaC25H28FNO2
Molecular Weight393.50 g/mol
Exact Mass393.21
IUPAC Name4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile
SMILESCOc1cc(F)ccc1[C@@H](C)CC1CC[C@H](c2ccc(C(=O)CCC#N)cc2)C1
InChIInChI=1S/C25H28FNO2/c1-17(23-12-11-22(26)16-25(23)29-2)14-18-5-6-21(15-18)19-7-9-20(10-8-19)24(28)4-3-13-27/h7-12,16-18,21H,3-6,14-15H2,1-2H3/t17-,18?,21-/m0/s1
InChIKeyTZPAEQGJWSZBOA-XBZLUXOVSA-N
XLogP6.40
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.50
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(1R)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenoxy]-3-methylsulfonylpropan-2-one;methane;molecular hydrogen
CID 159537565
1-[4-[(1R,3R)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-2-[1-(2-hydroxyethyl)piperidin-4-yl]ethanone
CID 147328914
[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
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-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxobutanenitrile
CID 94977910
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
carbon dioxide;1-[(2S)-1-[(1R,3R)-3-(4-ethylphenyl)cyclopentyl]propan-2-yl]naphthalene
CID 158857640
(3S)-3-amino-3-(4-fluoro-2-methoxyphenyl)propanenitrile
CID 131196533
(3S)-N-[(1R)-1-(4-fluoro-2-methoxyphenyl)ethyl]-3-[4-(2H-tetrazol-5-yl)phenyl]cyclopentan-1-amine
CID 70824860
N-[(4-cyclopropylphenyl)methyl]-4-fluoro-2-methoxyaniline
CID 79978801

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile?
The IUPAC name of 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile (CID 152872031) is 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile?
The canonical SMILES for 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile is COc1cc(F)ccc1[C@@H](C)CC1CC[C@H](c2ccc(C(=O)CCC#N)cc2)C1.
What is the InChIKey of 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile?
The InChIKey is TZPAEQGJWSZBOA-XBZLUXOVSA-N. The full InChI is InChI=1S/C25H28FNO2/c1-17(23-12-11-22(26)16-25(23)29-2)14-18-5-6-21(15-18)19-7-9-20(10-8-19)24(28)4-3-13-27/h7-12,16-18,21H,3-6,14-15H2,1-2H3/t17-,18?,21-/m0/s1.
What are the key properties of 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile?
4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile has a molecular weight of 393.50 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1S)-3-[(2S)-2-(4-fluoro-2-methoxyphenyl)propyl]cyclopentyl]phenyl]-4-oxobutanenitrile is sourced from PubChem (CID 152872031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).