3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide

C22H21ClFN5O — CID 134799618

IUPAC3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc(Nc3ccccc3F)n2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClFN5O/c23-16-5-3-4-15(14-16)21(30)26-17-9-12-29(13-10-17)22-25-11-8-20(28-22)27-19-7-2-1-6-18(19)24/h1-8,11,14,17H,9-10,12-13H2,(H,26,30)(H,25,27,28)
InChIKeyIIYLORUPIDVYNF-UHFFFAOYSA-N
MW425.90 g/mol
LogP4.41
Rot. Bonds5

About 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide

3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 134799618) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
PubChem CID134799618
Molecular FormulaC22H21ClFN5O
Molecular Weight425.90 g/mol
Exact Mass425.14
IUPAC Name3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2nccc(Nc3ccccc3F)n2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C22H21ClFN5O/c23-16-5-3-4-15(14-16)21(30)26-17-9-12-29(13-10-17)22-25-11-8-20(28-22)27-19-7-2-1-6-18(19)24/h1-8,11,14,17H,9-10,12-13H2,(H,26,30)(H,25,27,28)
InChIKeyIIYLORUPIDVYNF-UHFFFAOYSA-N
XLogP4.41
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.90
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]-2-methylbenzamide
CID 134796384
[4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazin-1-yl]-phenylmethanone
CID 134799983
[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 134796457
N-(2-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112899013
N-[(3-chlorophenyl)methyl]-1-[4-(2-fluoroanilino)pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 134799251
methyl 4-[4-(2-fluoroanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 134800523
1-[4-(2-fluoroanilino)pyrimidin-2-yl]-N-(2-methylsulfanylethyl)piperidine-4-carboxamide
CID 134798788
N-(1-pyrimidin-2-ylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 55705190
3-chloro-N-[1-(2,4-difluorobenzoyl)piperidin-4-yl]benzamide
CID 108559879
1-[4-[4-(2-chloroanilino)pyrimidin-2-yl]piperazin-1-yl]-2-(3-chlorophenyl)ethanone
CID 134800102
N-[1-(6-chloroisoquinolin-1-yl)piperidin-4-yl]-3-methylbenzamide
CID 68881620
3-chloro-N-[1-(4-chlorobenzoyl)piperidin-4-yl]benzamide
CID 108550681

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
The IUPAC name of 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 134799618) is 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2nccc(Nc3ccccc3F)n2)CC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
The InChIKey is IIYLORUPIDVYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-16-5-3-4-15(14-16)21(30)26-17-9-12-29(13-10-17)22-25-11-8-20(28-22)27-19-7-2-1-6-18(19)24/h1-8,11,14,17H,9-10,12-13H2,(H,26,30)(H,25,27,28).
What are the key properties of 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide has a molecular weight of 425.90 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[4-(2-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 134799618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).