4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide

C25H30F3N5O — CID 11648537

IUPAC4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
SMILESCC1CCN(c2cc(C3CCN(CC(F)(F)F)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C25H30F3N5O/c1-17-4-10-33(11-5-17)23-13-20(19-6-8-32(9-7-19)16-25(26,27)28)2-3-21(23)31-24(34)22-12-18(14-29)15-30-22/h2-3,12-13,15,17,19,30H,4-11,16H2,1H3,(H,31,34)
InChIKeyPXMLIPJTDLSEPK-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.12
Rot. Bonds5

About 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide

4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide (PubChem CID 11648537) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
PubChem CID11648537
Molecular FormulaC25H30F3N5O
Molecular Weight473.54 g/mol
Exact Mass473.24
IUPAC Name4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide
SMILESCC1CCN(c2cc(C3CCN(CC(F)(F)F)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1
InChIInChI=1S/C25H30F3N5O/c1-17-4-10-33(11-5-17)23-13-20(19-6-8-32(9-7-19)16-25(26,27)28)2-3-21(23)31-24(34)22-12-18(14-29)15-30-22/h2-3,12-13,15,17,19,30H,4-11,16H2,1H3,(H,31,34)
InChIKeyPXMLIPJTDLSEPK-UHFFFAOYSA-N
XLogP5.12
TPSA75.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyano-N-[2-(4-ethylpiperidin-1-yl)-5-(hydroxymethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 11484959
4-methyl-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]-1H-pyrrole-2-carboxamide
CID 70990978
(4-cyano-1H-pyrrol-2-yl) N-[4-(4-acetylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)phenyl]carbamate
CID 68859060
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-4,5-dihydro-1H-imidazole-2-carboxamide
CID 71164560
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-(4-morpholin-4-ylcyclohexyl)phenyl]-1H-imidazole-2-carboxamide
CID 24827149
4-[3-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-4-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexane-1-carboxylic acid
CID 86291882
5-cyano-N-[2-(4-methylpiperidin-1-yl)-4-piperazin-1-ylphenyl]furan-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 11714689
4-cyano-N-[2-methyl-3-(thiomorpholin-4-ylmethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 122145471
4-cyano-N-(2-piperidin-1-ylphenyl)-1H-pyrrole-2-carboxamide;N-[2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(hydroxymethyl)phenyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 159437931
2-[4-[(4-cyano-1H-pyrrole-2-carbonyl)amino]-3-(4,4-dimethylcyclohexyl)phenyl]-2-methylpropanoic acid
CID 24874632
N-[5-bromo-2-(ethylamino)phenyl]-4-cyano-1H-pyrrole-2-carboxamide
CID 75448858
3-cyano-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]benzamide
CID 71979281

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide (CID 11648537) is 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide is CC1CCN(c2cc(C3CCN(CC(F)(F)F)CC3)ccc2NC(=O)c2cc(C#N)c[nH]2)CC1.
What is the InChIKey of 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PXMLIPJTDLSEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-17-4-10-33(11-5-17)23-13-20(19-6-8-32(9-7-19)16-25(26,27)28)2-3-21(23)31-24(34)22-12-18(14-29)15-30-22/h2-3,12-13,15,17,19,30H,4-11,16H2,1H3,(H,31,34).
What are the key properties of 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide?
4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4-methylpiperidin-1-yl)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 11648537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).