2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide

C24H30F3N5O — CID 129281075

IUPAC2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide
SMILES[H]/N=C/c1ccc(N2C[C@H](NC(=O)CN3CCC(C)(C)C3)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C24H30F3N5O/c1-23(2)7-9-31(15-23)14-21(33)30-18-10-17(24(25,26)27)12-32(13-18)20-6-5-16(11-28)22-19(20)4-3-8-29-22/h3-6,8,11,17-18,28H,7,9-10,12-15H2,1-2H3,(H,30,33)/b28-11+/t17-,18+/m0/s1
InChIKeyYBABLVLGNCGCTR-DSEIWPFSSA-N
MW461.53 g/mol
LogP3.84
Rot. Bonds5

About 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide

2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide (PubChem CID 129281075) has the molecular formula C24H30F3N5O and a molecular weight of 461.53 g/mol. Its IUPAC name is 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide
PubChem CID129281075
Molecular FormulaC24H30F3N5O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC Name2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide
SMILES[H]/N=C/c1ccc(N2C[C@H](NC(=O)CN3CCC(C)(C)C3)C[C@H](C(F)(F)F)C2)c2cccnc12
InChIInChI=1S/C24H30F3N5O/c1-23(2)7-9-31(15-23)14-21(33)30-18-10-17(24(25,26)27)12-32(13-18)20-6-5-16(11-28)22-19(20)4-3-8-29-22/h3-6,8,11,17-18,28H,7,9-10,12-15H2,1-2H3,(H,30,33)/b28-11+/t17-,18+/m0/s1
InChIKeyYBABLVLGNCGCTR-DSEIWPFSSA-N
XLogP3.84
TPSA72.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-(trifluoromethyl)-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 156694866
2-(4-methylpiperazin-1-yl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241135
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
N-[(3R,5R)-5-cyclopropyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]-2-morpholin-4-ylacetamide
CID 129240636
2-(1-hydroxycyclopropyl)-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]acetamide
CID 129241298
N-[(3R,5S)-5-(1,1-difluoroethyl)-1-(8-methylquinolin-5-yl)piperidin-3-yl]-2-(1-methylpiperidin-4-yl)acetamide
CID 170237844
2-(3-aminoazetidin-1-yl)-N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]acetamide
CID 129240938
N-[(3S,5R)-1-(8-cyanoquinoxalin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 129241030
N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)propanamide
CID 162468267
3-amino-N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]propanamide
CID 146316950
3,3-dimethyl-N-[5-methyl-1-[8-(trifluoromethyl)quinolin-5-yl]piperidin-3-yl]butanamide
CID 166776961

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide?
The IUPAC name of 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide (CID 129281075) is 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide?
The canonical SMILES for 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide is [H]/N=C/c1ccc(N2C[C@H](NC(=O)CN3CCC(C)(C)C3)C[C@H](C(F)(F)F)C2)c2cccnc12.
What is the InChIKey of 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide?
The InChIKey is YBABLVLGNCGCTR-DSEIWPFSSA-N. The full InChI is InChI=1S/C24H30F3N5O/c1-23(2)7-9-31(15-23)14-21(33)30-18-10-17(24(25,26)27)12-32(13-18)20-6-5-16(11-28)22-19(20)4-3-8-29-22/h3-6,8,11,17-18,28H,7,9-10,12-15H2,1-2H3,(H,30,33)/b28-11+/t17-,18+/m0/s1.
What are the key properties of 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide?
2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide has a molecular weight of 461.53 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylpyrrolidin-1-yl)-N-[(3R,5S)-1-(8-methanimidoylquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 129281075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).