[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone

C26H32FNO3 — CID 159592094

IUPAC[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCOc1cc([C@@H](C)CC2CC[C@H](c3ccc(C(=O)N4CC[C@H](O)C4)cc3)C2)ccc1F
InChIInChI=1S/C26H32FNO3/c1-17(21-9-10-24(27)25(15-21)31-2)13-18-3-4-22(14-18)19-5-7-20(8-6-19)26(30)28-12-11-23(29)16-28/h5-10,15,17-18,22-23,29H,3-4,11-14,16H2,1-2H3/t17-,18?,22-,23-/m0/s1
InChIKeyMKJHZIWAIKSTAO-OONSCBDMSA-N
MW425.54 g/mol
LogP5.12
Rot. Bonds6

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

[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (PubChem CID 159592094) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
PubChem CID159592094
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Name[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
SMILESCOc1cc([C@@H](C)CC2CC[C@H](c3ccc(C(=O)N4CC[C@H](O)C4)cc3)C2)ccc1F
InChIInChI=1S/C26H32FNO3/c1-17(21-9-10-24(27)25(15-21)31-2)13-18-3-4-22(14-18)19-5-7-20(8-6-19)26(30)28-12-11-23(29)16-28/h5-10,15,17-18,22-23,29H,3-4,11-14,16H2,1-2H3/t17-,18?,22-,23-/m0/s1
InChIKeyMKJHZIWAIKSTAO-OONSCBDMSA-N
XLogP5.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
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-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzoyl]piperazin-2-one
CID 91582215
1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one
CID 147635890
[4-[(1S)-3-ethylcyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70824841
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
N-(2-amino-2-oxoethyl)-4-[(3S)-3-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]cyclopentyl]benzamide
CID 91357944
(3-ethoxy-4-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261492
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 133143377

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The IUPAC name of [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone (CID 159592094) is [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is COc1cc([C@@H](C)CC2CC[C@H](c3ccc(C(=O)N4CC[C@H](O)C4)cc3)C2)ccc1F.
What is the InChIKey of [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
The InChIKey is MKJHZIWAIKSTAO-OONSCBDMSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-17(21-9-10-24(27)25(15-21)31-2)13-18-3-4-22(14-18)19-5-7-20(8-6-19)26(30)28-12-11-23(29)16-28/h5-10,15,17-18,22-23,29H,3-4,11-14,16H2,1-2H3/t17-,18?,22-,23-/m0/s1.
What are the key properties of [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone?
[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone has a molecular weight of 425.54 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 159592094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).