3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide

C22H25F3N4O — CID 3454281

IUPAC3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1c(C#N)ccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N4O/c1-16-6-2-3-11-28(16)12-5-10-27-21(30)20-17(15-26)9-13-29(20)19-8-4-7-18(14-19)22(23,24)25/h4,7-9,13-14,16H,2-3,5-6,10-12H2,1H3,(H,27,30)
InChIKeyQMLDUFDHZOBNST-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.36
Rot. Bonds6

About 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide

3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide (PubChem CID 3454281) has the molecular formula C22H25F3N4O and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
PubChem CID3454281
Molecular FormulaC22H25F3N4O
Molecular Weight418.46 g/mol
Exact Mass418.20
IUPAC Name3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide
SMILESCC1CCCCN1CCCNC(=O)c1c(C#N)ccn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N4O/c1-16-6-2-3-11-28(16)12-5-10-27-21(30)20-17(15-26)9-13-29(20)19-8-4-7-18(14-19)22(23,24)25/h4,7-9,13-14,16H,2-3,5-6,10-12H2,1H3,(H,27,30)
InChIKeyQMLDUFDHZOBNST-UHFFFAOYSA-N
XLogP4.36
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyano-1-(3,4-dimethylphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]pyrrole-2-carboxamide
CID 3886274
N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 175740538
4-cyano-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472549
4-cyano-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472553
N-[3-(2-methylpiperidin-1-yl)propyl]-2-[[3-(trifluoromethyl)benzoyl]amino]-1,3-thiazole-4-carboxamide
CID 46113866
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
2-fluoro-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 80710568
2-(4-benzylpiperidine-1-carbonyl)-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carbonitrile
CID 42749040
4-hydroxy-3-methyl-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 103956294
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-pyrazol-1-ylbenzamide
CID 9473184
2-(2-cyanophenoxy)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 9472760
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
CID 60516453

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
The IUPAC name of 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide (CID 3454281) is 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide is CC1CCCCN1CCCNC(=O)c1c(C#N)ccn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
The InChIKey is QMLDUFDHZOBNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O/c1-16-6-2-3-11-28(16)12-5-10-27-21(30)20-17(15-26)9-13-29(20)19-8-4-7-18(14-19)22(23,24)25/h4,7-9,13-14,16H,2-3,5-6,10-12H2,1H3,(H,27,30).
What are the key properties of 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide?
3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-(2-methylpiperidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 3454281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).