1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide

C23H23F3N4O3 — CID 171143129

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(N2CC(C(N)=O)C(C3CCN(C(=O)c4ccoc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)20-9-17(2-1-15(20)10-27)30-11-18(19(12-30)21(28)31)14-3-6-29(7-4-14)22(32)16-5-8-33-13-16/h1-2,5,8-9,13-14,18-19H,3-4,6-7,11-12H2,(H2,28,31)
InChIKeyZCFASUMQVHKQOV-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.26
Rot. Bonds4

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide

1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide (PubChem CID 171143129) has the molecular formula C23H23F3N4O3 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
PubChem CID171143129
Molecular FormulaC23H23F3N4O3
Molecular Weight460.46 g/mol
Exact Mass460.17
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide
SMILESN#Cc1ccc(N2CC(C(N)=O)C(C3CCN(C(=O)c4ccoc4)CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C23H23F3N4O3/c24-23(25,26)20-9-17(2-1-15(20)10-27)30-11-18(19(12-30)21(28)31)14-3-6-29(7-4-14)22(32)16-5-8-33-13-16/h1-2,5,8-9,13-14,18-19H,3-4,6-7,11-12H2,(H2,28,31)
InChIKeyZCFASUMQVHKQOV-UHFFFAOYSA-N
XLogP3.26
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

ethyl 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-4-carboxylate
CID 155926288
4-[2-(1-aminoethyl)morpholin-4-yl]-2-(trifluoromethyl)benzonitrile
CID 115315825
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile
CID 102683469
3-amino-1-[4-cyano-3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 107325367
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-[5-benzoyl-3a-(ethoxymethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-(trifluoromethyl)benzonitrile
CID 171142917
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-[(1S,2R,6R,7R)-3,3-dihydroxy-10-oxa-3λ4-thia-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(trifluoromethyl)benzonitrile
CID 68511094
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide (CID 171143129) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide is N#Cc1ccc(N2CC(C(N)=O)C(C3CCN(C(=O)c4ccoc4)CC3)C2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is ZCFASUMQVHKQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O3/c24-23(25,26)20-9-17(2-1-15(20)10-27)30-11-18(19(12-30)21(28)31)14-3-6-29(7-4-14)22(32)16-5-8-33-13-16/h1-2,5,8-9,13-14,18-19H,3-4,6-7,11-12H2,(H2,28,31).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide?
1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-4-[1-(furan-3-carbonyl)piperidin-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 171143129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).