(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

C20H28FN3O4 — CID 56866016

IUPAC(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(F)c(CN2C[C@@H](C(=O)O)C[C@H](C(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C20H28FN3O4/c1-22-5-7-24(8-6-22)19(25)15-9-16(20(26)27)13-23(12-15)11-14-10-17(28-2)3-4-18(14)21/h3-4,10,15-16H,5-9,11-13H2,1-2H3,(H,26,27)/t15-,16-/m0/s1
InChIKeyFLZJAZHCUZSTOC-HOTGVXAUSA-N
MW393.46 g/mol
LogP1.13
Rot. Bonds5

About (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (PubChem CID 56866016) has the molecular formula C20H28FN3O4 and a molecular weight of 393.46 g/mol. Its IUPAC name is (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
PubChem CID56866016
Molecular FormulaC20H28FN3O4
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
SMILESCOc1ccc(F)c(CN2C[C@@H](C(=O)O)C[C@H](C(=O)N3CCN(C)CC3)C2)c1
InChIInChI=1S/C20H28FN3O4/c1-22-5-7-24(8-6-22)19(25)15-9-16(20(26)27)13-23(12-15)11-14-10-17(28-2)3-4-18(14)21/h3-4,10,15-16H,5-9,11-13H2,1-2H3,(H,26,27)/t15-,16-/m0/s1
InChIKeyFLZJAZHCUZSTOC-HOTGVXAUSA-N
XLogP1.13
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,5S)-1-[(2-fluorophenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
CID 56873794
1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
CID 22372485
1-[(2-fluoro-5-methoxyphenyl)methyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 56914097
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138807884
1-[(2-fluoro-5-methoxyphenyl)methyl]-6-methylpiperidine-3-carboxylic acid
CID 122124597
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 100684966
cyclopentyl-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23910095
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
[1-[(2,4-dimethoxyphenyl)methyl]piperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2903698
(3,4-dimethoxyphenyl)-[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 42564860
methyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxylate
CID 102878542
3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42100928

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid (CID 56866016) is (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is COc1ccc(F)c(CN2C[C@@H](C(=O)O)C[C@H](C(=O)N3CCN(C)CC3)C2)c1.
What is the InChIKey of (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is FLZJAZHCUZSTOC-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H28FN3O4/c1-22-5-7-24(8-6-22)19(25)15-9-16(20(26)27)13-23(12-15)11-14-10-17(28-2)3-4-18(14)21/h3-4,10,15-16H,5-9,11-13H2,1-2H3,(H,26,27)/t15-,16-/m0/s1.
What are the key properties of (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid?
(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56866016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).