(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde

C25H28Cl3FN2O — CID 166753161

IUPAC(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde
SMILESCNc1cc(Cl)ccc1[C@]1(C=O)C(c2cccc(Cl)c2F)C(CCl)N(C)C12CCCCC2
InChIInChI=1S/C25H28Cl3FN2O/c1-30-20-13-16(27)9-10-18(20)25(15-32)22(17-7-6-8-19(28)23(17)29)21(14-26)31(2)24(25)11-4-3-5-12-24/h6-10,13,15,21-22,30H,3-5,11-12,14H2,1-2H3/t21?,22?,25-/m1/s1
InChIKeyLGUJAJSYYWLOMC-XUNZJTMSSA-N
MW497.87 g/mol
LogP6.65
Rot. Bonds5

About (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde

(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde (PubChem CID 166753161) has the molecular formula C25H28Cl3FN2O and a molecular weight of 497.87 g/mol. Its IUPAC name is (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde.

Molecular Properties

Compound Name(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde
PubChem CID166753161
Molecular FormulaC25H28Cl3FN2O
Molecular Weight497.87 g/mol
Exact Mass496.13
IUPAC Name(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde
SMILESCNc1cc(Cl)ccc1[C@]1(C=O)C(c2cccc(Cl)c2F)C(CCl)N(C)C12CCCCC2
InChIInChI=1S/C25H28Cl3FN2O/c1-30-20-13-16(27)9-10-18(20)25(15-32)22(17-7-6-8-19(28)23(17)29)21(14-26)31(2)24(25)11-4-3-5-12-24/h6-10,13,15,21-22,30H,3-5,11-12,14H2,1-2H3/t21?,22?,25-/m1/s1
InChIKeyLGUJAJSYYWLOMC-XUNZJTMSSA-N
XLogP6.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.87
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3S,4R)-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-4-formyl-1,8,8-trimethyl-1-azaspiro[4.5]decane-2-carboxylate
CID 166752991
CID 166753217
CID 166753217
N-[5-chloro-2-[(3S,4S)-3-(3-chloro-2-fluorophenyl)-2-formyl-4-methyl-1-azaspiro[4.5]decan-4-yl]phenyl]formamide;2-[4-(methylamino)piperidin-1-yl]acetic acid
CID 156861063
4-[[(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-1-dec-9-ynyl-4-methyl-1-azaspiro[4.5]decane-2-carbonyl]amino]benzoic acid
CID 156860680
3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formyl-N-[3-(4-propan-2-ylpiperazin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 123793755
CID 175866271
CID 175866271
N-[3-(2-aminoethylamino)propyl]-3-(3-chloro-2-fluorophenyl)-4-[4-chloro-2-(methylamino)phenyl]-5-(2,2-dimethylpropyl)-4-formylpyrrolidine-2-carboxamide
CID 123756721
CID 176612343
CID 176612343
3-(3-chloro-2-fluorophenyl)-4-[4,5-difluoro-2-(methylamino)phenyl]-4-formyl-N-(3-hydroxy-3-methylcyclobutyl)pyrrolidine-2-carboxamide
CID 123994875
CID 71023229
CID 71023229
CID 170032032
CID 170032032
CID 171053366
CID 171053366

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde?
The IUPAC name of (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde (CID 166753161) is (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde.
What is the SMILES notation for (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde?
The canonical SMILES for (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde is CNc1cc(Cl)ccc1[C@]1(C=O)C(c2cccc(Cl)c2F)C(CCl)N(C)C12CCCCC2.
What is the InChIKey of (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde?
The InChIKey is LGUJAJSYYWLOMC-XUNZJTMSSA-N. The full InChI is InChI=1S/C25H28Cl3FN2O/c1-30-20-13-16(27)9-10-18(20)25(15-32)22(17-7-6-8-19(28)23(17)29)21(14-26)31(2)24(25)11-4-3-5-12-24/h6-10,13,15,21-22,30H,3-5,11-12,14H2,1-2H3/t21?,22?,25-/m1/s1.
What are the key properties of (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde?
(4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde has a molecular weight of 497.87 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3-chloro-2-fluorophenyl)-2-(chloromethyl)-4-[4-chloro-2-(methylamino)phenyl]-1-methyl-1-azaspiro[4.5]decane-4-carbaldehyde is sourced from PubChem (CID 166753161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).