N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide

C23H30F3N3O3 — CID 87454782

IUPACN-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(CNCCO)N1CCC(c2ccc(NC(=O)C(F)(F)F)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C23H30F3N3O3/c24-23(25,26)22(32)28-20-7-6-18(14-19(20)17-4-2-1-3-5-17)16-8-11-29(12-9-16)21(31)15-27-10-13-30/h4,6-7,14,16,27,30H,1-3,5,8-13,15H2,(H,28,32)
InChIKeyLWJXTXKYZRCCFY-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.43
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide

N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide (PubChem CID 87454782) has the molecular formula C23H30F3N3O3 and a molecular weight of 453.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide
PubChem CID87454782
Molecular FormulaC23H30F3N3O3
Molecular Weight453.51 g/mol
Exact Mass453.22
IUPAC NameN-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide
SMILESO=C(CNCCO)N1CCC(c2ccc(NC(=O)C(F)(F)F)c(C3=CCCCC3)c2)CC1
InChIInChI=1S/C23H30F3N3O3/c24-23(25,26)22(32)28-20-7-6-18(14-19(20)17-4-2-1-3-5-17)16-8-11-29(12-9-16)21(31)15-27-10-13-30/h4,6-7,14,16,27,30H,1-3,5,8-13,15H2,(H,28,32)
InChIKeyLWJXTXKYZRCCFY-UHFFFAOYSA-N
XLogP3.43
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide (CID 87454782) is N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide is O=C(CNCCO)N1CCC(c2ccc(NC(=O)C(F)(F)F)c(C3=CCCCC3)c2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is LWJXTXKYZRCCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O3/c24-23(25,26)22(32)28-20-7-6-18(14-19(20)17-4-2-1-3-5-17)16-8-11-29(12-9-16)21(31)15-27-10-13-30/h4,6-7,14,16,27,30H,1-3,5,8-13,15H2,(H,28,32).
What are the key properties of N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide?
N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 453.51 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87454782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).