[4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone

C27H29ClN4O — CID 110149953

IUPAC[4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CN1CCCC1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C27H29ClN4O/c28-23-8-5-7-21(16-23)26-18-29-17-25(30-26)20-10-14-32(15-11-20)27(33)24-9-2-1-6-22(24)19-31-12-3-4-13-31/h1-2,5-9,16-18,20H,3-4,10-15,19H2
InChIKeyLIVPFFRTAUNRCM-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.41
Rot. Bonds5

About [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone

[4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone (PubChem CID 110149953) has the molecular formula C27H29ClN4O and a molecular weight of 461.01 g/mol. Its IUPAC name is [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone
PubChem CID110149953
Molecular FormulaC27H29ClN4O
Molecular Weight461.01 g/mol
Exact Mass460.20
IUPAC Name[4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone
SMILESO=C(c1ccccc1CN1CCCC1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C27H29ClN4O/c28-23-8-5-7-21(16-23)26-18-29-17-25(30-26)20-10-14-32(15-11-20)27(33)24-9-2-1-6-22(24)19-31-12-3-4-13-31/h1-2,5-9,16-18,20H,3-4,10-15,19H2
InChIKeyLIVPFFRTAUNRCM-UHFFFAOYSA-N
XLogP5.41
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanol
CID 95819525
1-[(3R)-3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-pyridin-4-ylethanone
CID 95819827
N-[4-[[3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]methyl]phenyl]acetamide
CID 110255391
[3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110255383
1-[3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 110255306
1-[(3R)-3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95819705
1-[3-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-morpholin-4-ylethanone
CID 110255373
1-[4-[6-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819548
[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-[2-(morpholin-4-ylmethyl)phenyl]methanone
CID 132767471
1-piperidin-1-yl-2-[4-[6-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819607
1-[4-[6-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-2-phenoxyethanone
CID 95819712
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-naphthalen-1-ylmethanone
CID 4538481

Frequently Asked Questions

What is the IUPAC name of [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The IUPAC name of [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone (CID 110149953) is [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone.
What is the SMILES notation for [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The canonical SMILES for [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone is O=C(c1ccccc1CN1CCCC1)N1CCC(c2cncc(-c3cccc(Cl)c3)n2)CC1.
What is the InChIKey of [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone?
The InChIKey is LIVPFFRTAUNRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O/c28-23-8-5-7-21(16-23)26-18-29-17-25(30-26)20-10-14-32(15-11-20)27(33)24-9-2-1-6-22(24)19-31-12-3-4-13-31/h1-2,5-9,16-18,20H,3-4,10-15,19H2.
What are the key properties of [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone?
[4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone has a molecular weight of 461.01 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(3-chlorophenyl)pyrazin-2-yl]piperidin-1-yl]-[2-(pyrrolidin-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 110149953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).