5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C31H31F3N6O4 — CID 11671662

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N6O2.C2HF3O2/c30-18-24-19-32-28(33-24)29(37)34-26-7-6-23(17-25(26)22-4-2-1-3-5-22)21-10-14-35(15-11-21)27(36)16-20-8-12-31-13-9-20;3-2(4,5)1(6)7/h4,6-9,12-13,17,19,21H,1-3,5,10-11,14-16H2,(H,32,33)(H,34,37);(H,6,7)
InChIKeyRTJYMLBUXWIKOD-UHFFFAOYSA-N
MW608.62 g/mol
LogP5.47
Rot. Bonds6

About 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11671662) has the molecular formula C31H31F3N6O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID11671662
Molecular FormulaC31H31F3N6O4
Molecular Weight608.62 g/mol
Exact Mass608.24
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H30N6O2.C2HF3O2/c30-18-24-19-32-28(33-24)29(37)34-26-7-6-23(17-25(26)22-4-2-1-3-5-22)21-10-14-35(15-11-21)27(36)16-20-8-12-31-13-9-20;3-2(4,5)1(6)7/h4,6-9,12-13,17,19,21H,1-3,5,10-11,14-16H2,(H,32,33)(H,34,37);(H,6,7)
InChIKeyRTJYMLBUXWIKOD-UHFFFAOYSA-N
XLogP5.47
TPSA152.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11671662) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RTJYMLBUXWIKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2.C2HF3O2/c30-18-24-19-32-28(33-24)29(37)34-26-7-6-23(17-25(26)22-4-2-1-3-5-22)21-10-14-35(15-11-21)27(36)16-20-8-12-31-13-9-20;3-2(4,5)1(6)7/h4,6-9,12-13,17,19,21H,1-3,5,10-11,14-16H2,(H,32,33)(H,34,37);(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 608.62 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-pyridin-4-ylacetyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11671662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).