[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone

C34H42FN5O3 — CID 45247656

IUPAC[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCC(N3CCCC(CO)C3)CC2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C34H42FN5O3/c1-43-32-11-5-2-8-27(32)30-13-12-28(33(36-30)38-21-19-37(20-22-38)31-10-4-3-9-29(31)35)34(42)39-17-14-26(15-18-39)40-16-6-7-25(23-40)24-41/h2-5,8-13,25-26,41H,6-7,14-24H2,1H3
InChIKeyMGNCEEAYWHPASV-UHFFFAOYSA-N
MW587.74 g/mol
LogP4.53
Rot. Bonds7

About [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone

[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 45247656) has the molecular formula C34H42FN5O3 and a molecular weight of 587.74 g/mol. Its IUPAC name is [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID45247656
Molecular FormulaC34H42FN5O3
Molecular Weight587.74 g/mol
Exact Mass587.33
IUPAC Name[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
SMILESCOc1ccccc1-c1ccc(C(=O)N2CCC(N3CCCC(CO)C3)CC2)c(N2CCN(c3ccccc3F)CC2)n1
InChIInChI=1S/C34H42FN5O3/c1-43-32-11-5-2-8-27(32)30-13-12-28(33(36-30)38-21-19-37(20-22-38)31-10-4-3-9-29(31)35)34(42)39-17-14-26(15-18-39)40-16-6-7-25(23-40)24-41/h2-5,8-13,25-26,41H,6-7,14-24H2,1H3
InChIKeyMGNCEEAYWHPASV-UHFFFAOYSA-N
XLogP4.53
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.74
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

2-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-6-(2-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-3-carboxamide
CID 26330248
[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 45187407
(2-fluoro-4-hydroxyphenyl)-[4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone
CID 99928743
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[4-(2-methoxyphenyl)piperazin-1-yl]isoquinolin-4-yl]methanone
CID 22330805
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
CID 45224350
[4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]-naphthalen-1-ylmethanone;oxalic acid
CID 17369253
[4-(2-fluorophenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 1089294
[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 129367623
(2,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3148007
ethyl 4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 45246994
N-cyclopropyl-1-[1-(2-methoxybenzoyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56867909
(5-fluoro-2-methoxyphenyl)-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]methanone
CID 56909608

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone (CID 45247656) is [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone is COc1ccccc1-c1ccc(C(=O)N2CCC(N3CCCC(CO)C3)CC2)c(N2CCN(c3ccccc3F)CC2)n1.
What is the InChIKey of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is MGNCEEAYWHPASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O3/c1-43-32-11-5-2-8-27(32)30-13-12-28(33(36-30)38-21-19-37(20-22-38)31-10-4-3-9-29(31)35)34(42)39-17-14-26(15-18-39)40-16-6-7-25(23-40)24-41/h2-5,8-13,25-26,41H,6-7,14-24H2,1H3.
What are the key properties of [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone?
[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 587.74 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-3-pyridinyl]-[4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 45247656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).