2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane

C30H33Cl2F3N4O4 — CID 162253635

IUPAC2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane
SMILESC.C.N#CC(O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.N#CC1OC12CCN(C(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C14H13ClF2N2O2.C14H12ClFN2O2.2CH4/c15-10-7-9(1-2-11(10)16)13(21)19-5-3-14(17,4-6-19)12(20)8-18;15-10-7-9(1-2-11(10)16)13(19)18-5-3-14(4-6-18)12(8-17)20-14;;/h1-2,7,12,20H,3-6H2;1-2,7,12H,3-6H2;2*1H4
InChIKeyZYHTXHWZKBRSMZ-UHFFFAOYSA-N
MW641.52 g/mol
LogP5.96
Rot. Bonds3

About 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane

2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane (PubChem CID 162253635) has the molecular formula C30H33Cl2F3N4O4 and a molecular weight of 641.52 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane.

Molecular Properties

Compound Name2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane
PubChem CID162253635
Molecular FormulaC30H33Cl2F3N4O4
Molecular Weight641.52 g/mol
Exact Mass640.18
IUPAC Name2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane
SMILESC.C.N#CC(O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.N#CC1OC12CCN(C(=O)c1ccc(F)c(Cl)c1)CC2
InChIInChI=1S/C14H13ClF2N2O2.C14H12ClFN2O2.2CH4/c15-10-7-9(1-2-11(10)16)13(21)19-5-3-14(17,4-6-19)12(20)8-18;15-10-7-9(1-2-11(10)16)13(19)18-5-3-14(4-6-18)12(8-17)20-14;;/h1-2,7,12,20H,3-6H2;1-2,7,12H,3-6H2;2*1H4
InChIKeyZYHTXHWZKBRSMZ-UHFFFAOYSA-N
XLogP5.96
TPSA120.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
CID 129384140
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
2-[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methyl-methylamino]-3,4-dihydro-2H-1,4-benzoxazine-8-carbonitrile
CID 67498212
(3-chloro-4-fluorophenyl)-[(4R)-4-(2-ethoxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 124870354
1-(3-chloro-4-fluorobenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162595
2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile
CID 142772493
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718
1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate
CID 157330313
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane?
The IUPAC name of 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane (CID 162253635) is 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane.
What is the SMILES notation for 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane?
The canonical SMILES for 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane is C.C.N#CC(O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.N#CC1OC12CCN(C(=O)c1ccc(F)c(Cl)c1)CC2.
What is the InChIKey of 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane?
The InChIKey is ZYHTXHWZKBRSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2.C14H12ClFN2O2.2CH4/c15-10-7-9(1-2-11(10)16)13(21)19-5-3-14(17,4-6-19)12(20)8-18;15-10-7-9(1-2-11(10)16)13(19)18-5-3-14(4-6-18)12(8-17)20-14;;/h1-2,7,12,20H,3-6H2;1-2,7,12H,3-6H2;2*1H4.
What are the key properties of 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane?
2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane has a molecular weight of 641.52 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane is sourced from PubChem (CID 162253635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).