[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

C22H28FN5O2 — CID 39457692

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1F
InChIInChI=1S/C22H28FN5O2/c1-30-20-6-5-17(14-19(20)23)15-26-10-12-27(13-11-26)21(29)18-4-2-9-28(16-18)22-24-7-3-8-25-22/h3,5-8,14,18H,2,4,9-13,15-16H2,1H3/t18-/m1/s1
InChIKeyNNSXCLYQHRKIOS-GOSISDBHSA-N
MW413.50 g/mol
LogP2.19
Rot. Bonds5

About [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (PubChem CID 39457692) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
PubChem CID39457692
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1F
InChIInChI=1S/C22H28FN5O2/c1-30-20-6-5-17(14-19(20)23)15-26-10-12-27(13-11-26)21(29)18-4-2-9-28(16-18)22-24-7-3-8-25-22/h3,5-8,14,18H,2,4,9-13,15-16H2,1H3/t18-/m1/s1
InChIKeyNNSXCLYQHRKIOS-GOSISDBHSA-N
XLogP2.19
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 42952994
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3S)-piperidin-3-yl]methanone
CID 124628305
1-[(3R)-3-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9474993
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxamide
CID 55958777
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
[4-(4-methoxyphenyl)piperazin-1-yl]-(1-pyrimidin-2-ylpiperidin-3-yl)methanone
CID 3223330
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-4-pyrrolidin-1-ylpyrimidine
CID 154580953
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone (CID 39457692) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is COc1ccc(CN2CCN(C(=O)[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
The InChIKey is NNSXCLYQHRKIOS-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-30-20-6-5-17(14-19(20)23)15-26-10-12-27(13-11-26)21(29)18-4-2-9-28(16-18)22-24-7-3-8-25-22/h3,5-8,14,18H,2,4,9-13,15-16H2,1H3/t18-/m1/s1.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone has a molecular weight of 413.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 39457692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).