4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C25H27F3N4O3 — CID 11605540

IUPAC4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O.C2HF3O2/c24-14-16-12-22(26-15-16)23(28)27-21-7-6-19(17-8-10-25-11-9-17)13-20(21)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h4,6-7,12-13,15,17,25-26H,1-3,5,8-11H2,(H,27,28);(H,6,7)
InChIKeyCXGJRXKBDMAGFL-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.20
Rot. Bonds4

About 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11605540) has the molecular formula C25H27F3N4O3 and a molecular weight of 488.51 g/mol. Its IUPAC name is 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11605540
Molecular FormulaC25H27F3N4O3
Molecular Weight488.51 g/mol
Exact Mass488.20
IUPAC Name4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N4O.C2HF3O2/c24-14-16-12-22(26-15-16)23(28)27-21-7-6-19(17-8-10-25-11-9-17)13-20(21)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h4,6-7,12-13,15,17,25-26H,1-3,5,8-11H2,(H,27,28);(H,6,7)
InChIKeyCXGJRXKBDMAGFL-UHFFFAOYSA-N
XLogP5.20
TPSA118.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11605540) is 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCNCC3)cc2C2=CCCCC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CXGJRXKBDMAGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O.C2HF3O2/c24-14-16-12-22(26-15-16)23(28)27-21-7-6-19(17-8-10-25-11-9-17)13-20(21)18-4-2-1-3-5-18;3-2(4,5)1(6)7/h4,6-7,12-13,15,17,25-26H,1-3,5,8-11H2,(H,27,28);(H,6,7).
What are the key properties of 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 488.51 g/mol, XLogP of 5.20, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11605540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).