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

C29H34F3N5O4 — CID 86607361

IUPAC4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O2.C2HF3O2/c1-31(2)18-26(33)32-12-10-20(11-13-32)22-8-9-24(23(15-22)21-6-4-3-5-7-21)30-27(34)25-14-19(16-28)17-29-25;3-2(4,5)1(6)7/h6,8-9,14-15,17,20,29H,3-5,7,10-13,18H2,1-2H3,(H,30,34);(H,6,7)
InChIKeyPAWBCIDDMZYHNE-UHFFFAOYSA-N
MW573.62 g/mol
LogP5.00
Rot. Bonds6

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

4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86607361) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86607361
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O2.C2HF3O2/c1-31(2)18-26(33)32-12-10-20(11-13-32)22-8-9-24(23(15-22)21-6-4-3-5-7-21)30-27(34)25-14-19(16-28)17-29-25;3-2(4,5)1(6)7/h6,8-9,14-15,17,20,29H,3-5,7,10-13,18H2,1-2H3,(H,30,34);(H,6,7)
InChIKeyPAWBCIDDMZYHNE-UHFFFAOYSA-N
XLogP5.00
TPSA129.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 86607361) is 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3cc(C#N)c[nH]3)c(C3=CCCCC3)c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PAWBCIDDMZYHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2.C2HF3O2/c1-31(2)18-26(33)32-12-10-20(11-13-32)22-8-9-24(23(15-22)21-6-4-3-5-7-21)30-27(34)25-14-19(16-28)17-29-25;3-2(4,5)1(6)7/h6,8-9,14-15,17,20,29H,3-5,7,10-13,18H2,1-2H3,(H,30,34);(H,6,7).
What are the key properties of 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 573.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(cyclohexen-1-yl)-4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]phenyl]-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86607361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).