(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

C19H28FN3O3 — CID 97201464

IUPAC(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(F)c([C@@H](C(=O)O)N2CCN(C3CCN(C)CC3)CC2)c1
InChIInChI=1S/C19H28FN3O3/c1-21-7-5-14(6-8-21)22-9-11-23(12-10-22)18(19(24)25)16-13-15(26-2)3-4-17(16)20/h3-4,13-14,18H,5-12H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyDVOBQKHBMQUMOR-SFHVURJKSA-N
MW365.45 g/mol
LogP1.67
Rot. Bonds5

About (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid

(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid (PubChem CID 97201464) has the molecular formula C19H28FN3O3 and a molecular weight of 365.45 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
PubChem CID97201464
Molecular FormulaC19H28FN3O3
Molecular Weight365.45 g/mol
Exact Mass365.21
IUPAC Name(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
SMILESCOc1ccc(F)c([C@@H](C(=O)O)N2CCN(C3CCN(C)CC3)CC2)c1
InChIInChI=1S/C19H28FN3O3/c1-21-7-5-14(6-8-21)22-9-11-23(12-10-22)18(19(24)25)16-13-15(26-2)3-4-17(16)20/h3-4,13-14,18H,5-12H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyDVOBQKHBMQUMOR-SFHVURJKSA-N
XLogP1.67
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-fluoro-5-methoxyphenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetic acid
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(2S)-2-(5-fluoro-2-methoxyphenyl)-2-(4-thiomorpholin-4-ylpiperidin-1-yl)acetic acid
CID 97200141
2-(3-ethylphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid
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(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
(2R)-2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-(4-methylpiperazin-1-yl)acetic acid
CID 51718305
(2S)-2-(azepan-1-yl)-2-(2,4-dimethoxyphenyl)acetic acid
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(2S)-2-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxy-3-methylphenyl)acetic acid
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2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 88977448
2-(2,5-difluorophenyl)-2-(1-methylpiperidin-4-yl)acetic acid
CID 116825073
N-[1-cyclopropyl-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-4-methoxybenzamide
CID 85045795
1-(4-cyclopentylpiperazin-1-yl)ethanone;7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
The IUPAC name of (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid (CID 97201464) is (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid.
What is the SMILES notation for (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
The canonical SMILES for (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid is COc1ccc(F)c([C@@H](C(=O)O)N2CCN(C3CCN(C)CC3)CC2)c1.
What is the InChIKey of (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
The InChIKey is DVOBQKHBMQUMOR-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28FN3O3/c1-21-7-5-14(6-8-21)22-9-11-23(12-10-22)18(19(24)25)16-13-15(26-2)3-4-17(16)20/h3-4,13-14,18H,5-12H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid?
(2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid has a molecular weight of 365.45 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluoro-5-methoxyphenyl)-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 97201464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).