N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C24H30F3N3O3 — CID 77190320

IUPACN-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC#CCOC1CN(C2CCCCC2)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H30F3N3O3/c1-2-3-12-33-21-16-30(19-10-5-4-6-11-19)15-20(21)29-22(31)14-28-23(32)17-8-7-9-18(13-17)24(25,26)27/h7-9,13,19-21H,4-6,10-12,14-16H2,1H3,(H,28,32)(H,29,31)
InChIKeyZZYOZDJMZZYQBF-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.98
Rot. Bonds7

About N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 77190320) has the molecular formula C24H30F3N3O3 and a molecular weight of 465.52 g/mol. Its IUPAC name is N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID77190320
Molecular FormulaC24H30F3N3O3
Molecular Weight465.52 g/mol
Exact Mass465.22
IUPAC NameN-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC#CCOC1CN(C2CCCCC2)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H30F3N3O3/c1-2-3-12-33-21-16-30(19-10-5-4-6-11-19)15-20(21)29-22(31)14-28-23(32)17-8-7-9-18(13-17)24(25,26)27/h7-9,13,19-21H,4-6,10-12,14-16H2,1H3,(H,28,32)(H,29,31)
InChIKeyZZYOZDJMZZYQBF-UHFFFAOYSA-N
XLogP2.98
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67288924
N-[2-[[(3S,4R)-1-cyclohexyl-4-(pyridin-3-ylmethoxy)pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66786978
N-[2-[[(3S,4R)-1-(oxan-4-yl)-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67005103
N-[2-[[1-(4-hydroxy-4-phenylcyclohexyl)-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69365279
N-[2-oxo-2-[[(3S,4S)-4-propoxy-1-(4-pyridin-4-ylcyclohexyl)pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 66787294
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[2-[[(3S,4S)-1-[4-(3-cyanophenyl)-4-hydroxycyclohexyl]-4-ethoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 10030662
N-[2-[[(3S,4R)-4-ethoxy-1-spiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-ylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787344
N-[2-[[(3S,4S)-1-[4-hydroxy-4-(4-methoxyphenyl)cyclohexyl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 66787740
N-[2-[[(1S,2S)-2-aminocyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 24801692
N-[2-[[(3R,4R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl]-4-propoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 67004650
N-[2-[[1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)piperidin-4-yl]-4-prop-2-enoxypyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 76618916

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 77190320) is N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC#CCOC1CN(C2CCCCC2)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZZYOZDJMZZYQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O3/c1-2-3-12-33-21-16-30(19-10-5-4-6-11-19)15-20(21)29-22(31)14-28-23(32)17-8-7-9-18(13-17)24(25,26)27/h7-9,13,19-21H,4-6,10-12,14-16H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 465.52 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-but-2-ynoxy-1-cyclohexylpyrrolidin-3-yl)amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 77190320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).