N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

C25H27FN4O4 — CID 55462668

IUPACN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCOc1cccc(Cn2nccc2NC(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)c1OC
InChIInChI=1S/C25H27FN4O4/c1-33-21-7-3-5-18(23(21)34-2)16-30-22(12-13-27-30)28-24(31)19-6-4-14-29(15-19)25(32)17-8-10-20(26)11-9-17/h3,5,7-13,19H,4,6,14-16H2,1-2H3,(H,28,31)
InChIKeyXBNWBAVKQKNPPM-UHFFFAOYSA-N
MW466.51 g/mol
LogP3.58
Rot. Bonds7

About N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide

N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (PubChem CID 55462668) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
PubChem CID55462668
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
SMILESCOc1cccc(Cn2nccc2NC(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)c1OC
InChIInChI=1S/C25H27FN4O4/c1-33-21-7-3-5-18(23(21)34-2)16-30-22(12-13-27-30)28-24(31)19-6-4-14-29(15-19)25(32)17-8-10-20(26)11-9-17/h3,5,7-13,19H,4,6,14-16H2,1-2H3,(H,28,31)
InChIKeyXBNWBAVKQKNPPM-UHFFFAOYSA-N
XLogP3.58
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122090603
2-cyclopentyl-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]acetamide
CID 51248440
N-[2-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46451461
(3S)-N-[(2,3-dimethoxyphenyl)methyl]-1-(2-fluorobenzoyl)piperidine-3-carboxamide
CID 94082480
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-4-methylsulfanylbenzamide
CID 78820639
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-(3-fluorophenyl)acetamide
CID 51248461
2-(2-chlorophenyl)-N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]cyclopropane-1-carboxamide
CID 55478059
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-2-(furan-2-yl)cyclopropane-1-carboxamide
CID 51126779
3-N-[2-[(2,3-dichlorophenyl)methyl]pyrazol-3-yl]-1-N-phenylpiperidine-1,3-dicarboxamide
CID 112799172
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(furan-3-carbonyl)piperidine-3-carboxamide
CID 46568216
1-(4-fluorobenzoyl)-N-[(2-methoxynaphthalen-1-yl)methyl]piperidine-3-carboxamide
CID 55567061
1-(4-fluorobenzoyl)-N-[[2-(methoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 134023186

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide (CID 55462668) is N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is COc1cccc(Cn2nccc2NC(=O)C2CCCN(C(=O)c3ccc(F)cc3)C2)c1OC.
What is the InChIKey of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
The InChIKey is XBNWBAVKQKNPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4/c1-33-21-7-3-5-18(23(21)34-2)16-30-22(12-13-27-30)28-24(31)19-6-4-14-29(15-19)25(32)17-8-10-20(26)11-9-17/h3,5,7-13,19H,4,6,14-16H2,1-2H3,(H,28,31).
What are the key properties of N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide?
N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-dimethoxyphenyl)methyl]pyrazol-3-yl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 55462668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).