[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone

C23H26FN5O3S — CID 167408421

IUPAC[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILES[C-]#[N+]C1(c2ccccc2)CCN(c2c(F)cncc2C(=O)N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C23H26FN5O3S/c1-25-23(18-6-4-3-5-7-18)8-10-27(11-9-23)21-19(16-26-17-20(21)24)22(30)28-12-14-29(15-13-28)33(2,31)32/h3-7,16-17H,8-15H2,2H3
InChIKeyJINITVDNWWLBQL-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.35
Rot. Bonds4

About [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone

[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 167408421) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID167408421
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILES[C-]#[N+]C1(c2ccccc2)CCN(c2c(F)cncc2C(=O)N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C23H26FN5O3S/c1-25-23(18-6-4-3-5-7-18)8-10-27(11-9-23)21-19(16-26-17-20(21)24)22(30)28-12-14-29(15-13-28)33(2,31)32/h3-7,16-17H,8-15H2,2H3
InChIKeyJINITVDNWWLBQL-UHFFFAOYSA-N
XLogP2.35
TPSA78.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.35
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

[6,7-difluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)quinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 160790904
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-methyl-1-[3-(4-methylsulfonylpiperazine-1-carbonyl)quinolin-4-yl]piperidine-4-carbonitrile
CID 150013898
[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-benzylpiperidin-1-yl)-6-fluoroquinolin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 151062239
[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
4-methyl-1-[5-(4-methylsulfonylpiperazine-1-carbonyl)thieno[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile
CID 142581406
(2,5-difluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804484
(5-chloro-2-fluorophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 47136662
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 167408421) is [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone is [C-]#[N+]C1(c2ccccc2)CCN(c2c(F)cncc2C(=O)N2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is JINITVDNWWLBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-25-23(18-6-4-3-5-7-18)8-10-27(11-9-23)21-19(16-26-17-20(21)24)22(30)28-12-14-29(15-13-28)33(2,31)32/h3-7,16-17H,8-15H2,2H3.
What are the key properties of [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 471.56 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-4-(4-isocyano-4-phenylpiperidin-1-yl)-3-pyridinyl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 167408421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).