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

C32H38F6N6O6 — CID 16718449

IUPAC5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36N6O2.2C2HF3O2/c29-19-24-20-30-27(31-24)28(35)32-26-7-6-23(18-25(26)22-4-2-1-3-5-22)21-8-10-33(11-9-21)12-13-34-14-16-36-17-15-34;2*3-2(4,5)1(6)7/h4,6-7,18,20-21H,1-3,5,8-17H2,(H,30,31)(H,32,35);2*(H,6,7)
InChIKeyKMTISROGVRMQQM-UHFFFAOYSA-N
MW716.68 g/mol
LogP5.27
Rot. Bonds7

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

5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 16718449) has the molecular formula C32H38F6N6O6 and a molecular weight of 716.68 g/mol. Its IUPAC name is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID16718449
Molecular FormulaC32H38F6N6O6
Molecular Weight716.68 g/mol
Exact Mass716.28
IUPAC Name5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C28H36N6O2.2C2HF3O2/c29-19-24-20-30-27(31-24)28(35)32-26-7-6-23(18-25(26)22-4-2-1-3-5-22)21-8-10-33(11-9-21)12-13-34-14-16-36-17-15-34;2*3-2(4,5)1(6)7/h4,6-7,18,20-21H,1-3,5,8-17H2,(H,30,31)(H,32,35);2*(H,6,7)
InChIKeyKMTISROGVRMQQM-UHFFFAOYSA-N
XLogP5.27
TPSA171.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.68
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 16718449) is 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is N#Cc1cnc(C(=O)Nc2ccc(C3CCN(CCN4CCOCC4)CC3)cc2C2=CCCCC2)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KMTISROGVRMQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O2.2C2HF3O2/c29-19-24-20-30-27(31-24)28(35)32-26-7-6-23(18-25(26)22-4-2-1-3-5-22)21-8-10-33(11-9-21)12-13-34-14-16-36-17-15-34;2*3-2(4,5)1(6)7/h4,6-7,18,20-21H,1-3,5,8-17H2,(H,30,31)(H,32,35);2*(H,6,7).
What are the key properties of 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 716.68 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(cyclohexen-1-yl)-4-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]phenyl]-1H-imidazole-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 16718449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).