1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide

C21H23FN4O — CID 133320904

IUPAC1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESN#Cc1cc(F)ccc1NCc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C21H23FN4O/c22-19-6-7-20(18(10-19)11-23)25-12-15-3-1-4-16(9-15)13-26-8-2-5-17(14-26)21(24)27/h1,3-4,6-7,9-10,17,25H,2,5,8,12-14H2,(H2,24,27)
InChIKeyXKMZGDSAENQUCZ-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.01
Rot. Bonds6

About 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide

1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide (PubChem CID 133320904) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide
PubChem CID133320904
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide
SMILESN#Cc1cc(F)ccc1NCc1cccc(CN2CCCC(C(N)=O)C2)c1
InChIInChI=1S/C21H23FN4O/c22-19-6-7-20(18(10-19)11-23)25-12-15-3-1-4-16(9-15)13-26-8-2-5-17(14-26)21(24)27/h1,3-4,6-7,9-10,17,25H,2,5,8,12-14H2,(H2,24,27)
InChIKeyXKMZGDSAENQUCZ-UHFFFAOYSA-N
XLogP3.01
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[3-[[(4-cyano-3-pyridinyl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 97160993
1-[[3-[[(3-cyanophenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125792
1-[[3-[[(3-cyanoquinolin-4-yl)amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 133320910
1-[[3-[[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 167825637
1-[[3-[[(4-ethylphenyl)methylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119125867
1-[(3-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 175878823
1-[[3-[[[2-fluoro-4-(4-fluorophenyl)benzoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154836332
1-[[3-[(prop-2-enoylamino)methyl]phenyl]methyl]piperidine-3-carboxamide
CID 154865397
1-[[3-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877009
1-[[3-[[[2-(cyclopentanecarbonylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900740
1-[[3-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 119877013
1-[[3-[[(4-methylsulfanylphenyl)methylcarbamoylamino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 86900668

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide (CID 133320904) is 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide is N#Cc1cc(F)ccc1NCc1cccc(CN2CCCC(C(N)=O)C2)c1.
What is the InChIKey of 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is XKMZGDSAENQUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c22-19-6-7-20(18(10-19)11-23)25-12-15-3-1-4-16(9-15)13-26-8-2-5-17(14-26)21(24)27/h1,3-4,6-7,9-10,17,25H,2,5,8,12-14H2,(H2,24,27).
What are the key properties of 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide?
1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 366.44 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-cyano-4-fluoroanilino)methyl]phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 133320904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).