[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone

C25H31F3N4O2 — CID 143013282

IUPAC[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone
SMILESCNc1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(C)(F)F)c(F)c3)CC2)c1
InChIInChI=1S/C25H31F3N4O2/c1-25(27,28)21-7-6-18(15-22(21)26)30-10-12-31(13-11-30)24(34)20-14-17(29-2)5-8-23(20)32-9-3-4-19(33)16-32/h5-8,14-15,19,29,33H,3-4,9-13,16H2,1-2H3
InChIKeyWOLBRDGNCPNDGP-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.90
Rot. Bonds5

About [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone

[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone (PubChem CID 143013282) has the molecular formula C25H31F3N4O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone
PubChem CID143013282
Molecular FormulaC25H31F3N4O2
Molecular Weight476.54 g/mol
Exact Mass476.24
IUPAC Name[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone
SMILESCNc1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(C)(F)F)c(F)c3)CC2)c1
InChIInChI=1S/C25H31F3N4O2/c1-25(27,28)21-7-6-18(15-22(21)26)30-10-12-31(13-11-30)24(34)20-14-17(29-2)5-8-23(20)32-9-3-4-19(33)16-32/h5-8,14-15,19,29,33H,3-4,9-13,16H2,1-2H3
InChIKeyWOLBRDGNCPNDGP-UHFFFAOYSA-N
XLogP3.90
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-fluoro-4-(methyliminomethyl)phenyl]piperazine-1-carbonyl]-4-(3-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 143013351
4-(3-hydroxypiperidin-1-yl)-N-methyl-3-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]benzenesulfonamide
CID 59793510
[4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-methylsulfonylphenyl]methanone
CID 59793635
3-fluoro-N-methyl-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]aniline
CID 175200901
3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 89165483
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
(2-pyrrolidin-1-ylphenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 68839610
2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 771523
4-[4-(5-ethyl-2-pyrrolidin-1-ylbenzoyl)piperazin-1-yl]-2-fluorobenzonitrile
CID 143013336
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(5-methyl-2-pyrrolidin-1-ylphenyl)methanone
CID 86962997
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816
1-[2,6-difluoro-4-(3-hydroxypiperidin-1-yl)phenyl]propan-2-one
CID 175304138

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
The IUPAC name of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone (CID 143013282) is [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone.
What is the SMILES notation for [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
The canonical SMILES for [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone is CNc1ccc(N2CCCC(O)C2)c(C(=O)N2CCN(c3ccc(C(C)(F)F)c(F)c3)CC2)c1.
What is the InChIKey of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
The InChIKey is WOLBRDGNCPNDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O2/c1-25(27,28)21-7-6-18(15-22(21)26)30-10-12-31(13-11-30)24(34)20-14-17(29-2)5-8-23(20)32-9-3-4-19(33)16-32/h5-8,14-15,19,29,33H,3-4,9-13,16H2,1-2H3.
What are the key properties of [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone?
[4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone has a molecular weight of 476.54 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1-difluoroethyl)-3-fluorophenyl]piperazin-1-yl]-[2-(3-hydroxypiperidin-1-yl)-5-(methylamino)phenyl]methanone is sourced from PubChem (CID 143013282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).