[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C27H27F2N5O3S — CID 160790904

IUPAC[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILES[C-]#[N+]C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C27H27F2N5O3S/c1-30-27(19-6-4-3-5-7-19)8-10-32(11-9-27)25-20-16-22(28)23(29)17-24(20)31-18-21(25)26(35)33-12-14-34(15-13-33)38(2,36)37/h3-7,16-18H,8-15H2,2H3
InChIKeySBUSGAAEHKSCQK-UHFFFAOYSA-N
MW539.61 g/mol
LogP3.65
Rot. Bonds4

About [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 160790904) has the molecular formula C27H27F2N5O3S and a molecular weight of 539.61 g/mol. Its IUPAC name is [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID160790904
Molecular FormulaC27H27F2N5O3S
Molecular Weight539.61 g/mol
Exact Mass539.18
IUPAC Name[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILES[C-]#[N+]C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3cc(F)c(F)cc23)CC1
InChIInChI=1S/C27H27F2N5O3S/c1-30-27(19-6-4-3-5-7-19)8-10-32(11-9-27)25-20-16-22(28)23(29)17-24(20)31-18-21(25)26(35)33-12-14-34(15-13-33)38(2,36)37/h3-7,16-18H,8-15H2,2H3
InChIKeySBUSGAAEHKSCQK-UHFFFAOYSA-N
XLogP3.65
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 167408421
[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6,7-difluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 142581550
4-[6-chloro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 158879159
[6-fluoro-4-[4-(2-hydroxyethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 155092572
[4-(4-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239
4-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
CID 150013898
[4-[4-(1-isocyanocyclopropyl)phenyl]-7-methoxyquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 157094137
1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]-4-(4-trimethylstannylphenyl)piperidine-4-carbonitrile
CID 171561032
cyclopropyl-[4-[6-fluoro-4-(4-hydroxy-4-phenylpiperidin-1-yl)quinoline-3-carbonyl]piperazin-1-yl]methanone
CID 142581260
1-[6,7-difluoro-3-(4-methylsulfanylpiperazine-1-carbonyl)quinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 174205260
[6-fluoro-4-[4-(hydroxymethyl)-4-phenylpiperidin-1-yl]quinolin-3-yl]-(4-methylsulfanylpiperazin-1-yl)methanone
CID 142581621
1-[3-(4-ethylsulfinylpiperazine-1-carbonyl)-6,7-difluoroquinolin-4-yl]-4-methylpiperidine-4-carbonitrile
CID 142581200

Frequently Asked Questions

What is the IUPAC name of [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 160790904) is [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is [C-]#[N+]C1(c2ccccc2)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3cc(F)c(F)cc23)CC1.
What is the InChIKey of [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SBUSGAAEHKSCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O3S/c1-30-27(19-6-4-3-5-7-19)8-10-32(11-9-27)25-20-16-22(28)23(29)17-24(20)31-18-21(25)26(35)33-12-14-34(15-13-33)38(2,36)37/h3-7,16-18H,8-15H2,2H3.
What are the key properties of [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 539.61 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 160790904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).