[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C27H31FN4O3S — CID 151062239

IUPAC[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C27H31FN4O3S/c1-36(34,35)32-15-13-31(14-16-32)27(33)24-19-29-25-8-7-22(28)18-23(25)26(24)30-11-9-21(10-12-30)17-20-5-3-2-4-6-20/h2-8,18-19,21H,9-17H2,1H3
InChIKeyMGKJPKFUYBBOCI-UHFFFAOYSA-N
MW510.64 g/mol
LogP3.55
Rot. Bonds5

About [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 151062239) has the molecular formula C27H31FN4O3S and a molecular weight of 510.64 g/mol. Its IUPAC name is [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID151062239
Molecular FormulaC27H31FN4O3S
Molecular Weight510.64 g/mol
Exact Mass510.21
IUPAC Name[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C27H31FN4O3S/c1-36(34,35)32-15-13-31(14-16-32)27(33)24-19-29-25-8-7-22(28)18-23(25)26(24)30-11-9-21(10-12-30)17-20-5-3-2-4-6-20/h2-8,18-19,21H,9-17H2,1H3
InChIKeyMGKJPKFUYBBOCI-UHFFFAOYSA-N
XLogP3.55
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 155092572
2-[1-[6-fluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]piperidin-4-yl]acetonitrile
CID 142581516
[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904
1-[6-fluoro-3-(pyrrolidine-1-carbonyl)quinolin-4-yl]piperidine-4-carboxamide
CID 53333806
cyclopropyl-[4-[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581260
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 142581621
[6-fluoro-4-(4-phenylsulfanylpiperazin-1-yl)quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 174205767
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581550
4-[4-(4-cyano-4-methylpiperidin-1-yl)-6-fluoroquinoline-3-carbonyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 142581619
4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
CID 150013898
cyclopropyl-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581534
[4-[4-(3-azaspiro[5.5]undecan-3-yl)-6-fluoroquinoline-3-carbonyl]piperazin-1-yl]-cyclopropylmethanone
CID 142581654

Frequently Asked Questions

What is the IUPAC name of [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 151062239) is [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(Cc3ccccc3)CC2)CC1.
What is the InChIKey of [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is MGKJPKFUYBBOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3S/c1-36(34,35)32-15-13-31(14-16-32)27(33)24-19-29-25-8-7-22(28)18-23(25)26(24)30-11-9-21(10-12-30)17-20-5-3-2-4-6-20/h2-8,18-19,21H,9-17H2,1H3.
What are the key properties of [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 510.64 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 151062239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).