2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide

C25H33ClF2N3O3+ — CID 145309802

IUPAC2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide
SMILESC=C(C)C1(O)C(=O)[N+]2(CCC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C1(F)F
InChIInChI=1S/C25H33ClF2N3O3/c1-16(2)24(34)23(33)31(25(24,27)28)13-9-18(10-14-31)17-7-11-30(12-8-17)19-5-6-20(21(26)15-19)22(32)29(3)4/h5-6,15,17-18,34H,1,7-14H2,2-4H3/q+1
InChIKeyKVQAZXKEQMHZNJ-UHFFFAOYSA-N
MW497.01 g/mol
LogP3.93
Rot. Bonds4

About 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide

2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide (PubChem CID 145309802) has the molecular formula C25H33ClF2N3O3+ and a molecular weight of 497.01 g/mol. Its IUPAC name is 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide
PubChem CID145309802
Molecular FormulaC25H33ClF2N3O3+
Molecular Weight497.01 g/mol
Exact Mass496.22
IUPAC Name2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide
SMILESC=C(C)C1(O)C(=O)[N+]2(CCC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C1(F)F
InChIInChI=1S/C25H33ClF2N3O3/c1-16(2)24(34)23(33)31(25(24,27)28)13-9-18(10-14-31)17-7-11-30(12-8-17)19-5-6-20(21(26)15-19)22(32)29(3)4/h5-6,15,17-18,34H,1,7-14H2,2-4H3/q+1
InChIKeyKVQAZXKEQMHZNJ-UHFFFAOYSA-N
XLogP3.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.01
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145884
2-chloro-N,N-dimethyl-4-[4-[1-(3,3,3-trifluoro-2-methyl-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360676
2-chloro-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
2-chloro-4-[4-[1-(2-cyanophenyl)sulfonylpiperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145910
2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129197256
2-chloro-N,N-dimethyl-4-[4-[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 135360512
4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide
CID 155263038
(7R)-N-[3-[6-[3-chloro-4-(dimethylcarbamoyl)phenyl]-6-azaspiro[2.5]octan-2-yl]propyl]-8,8-difluoro-7-hydroxy-N-methylbicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 146350033
3-[1-[1-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperidin-4-yl]propyl]-4-methylbenzenesulfonic acid
CID 166745093
2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-4-[4-[1-(2,6-difluorobenzoyl)piperidin-4-yl]piperidin-1-yl]benzoic acid
CID 129116291

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide?
The IUPAC name of 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide (CID 145309802) is 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide is C=C(C)C1(O)C(=O)[N+]2(CCC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)c4)CC3)CC2)C1(F)F.
What is the InChIKey of 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide?
The InChIKey is KVQAZXKEQMHZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClF2N3O3/c1-16(2)24(34)23(33)31(25(24,27)28)13-9-18(10-14-31)17-7-11-30(12-8-17)19-5-6-20(21(26)15-19)22(32)29(3)4/h5-6,15,17-18,34H,1,7-14H2,2-4H3/q+1.
What are the key properties of 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide?
2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide has a molecular weight of 497.01 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(3,3-difluoro-2-hydroxy-1-oxo-2-prop-1-en-2-yl-4-azoniaspiro[3.5]nonan-7-yl)piperidin-1-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 145309802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).