N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C28H34F3N5O3 — CID 46885214

IUPACN-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C28H34F3N5O3/c1-20(35-12-14-36(15-13-35)27(39)21-6-3-2-4-7-21)18-34-11-10-24(19-34)33-25(37)17-32-26(38)22-8-5-9-23(16-22)28(29,30)31/h2-9,16,20,24H,10-15,17-19H2,1H3,(H,32,38)(H,33,37)/t20?,24-/m1/s1
InChIKeyZMXNGPQNWZCZQM-PIFIWZBESA-N
MW545.61 g/mol
LogP2.47
Rot. Bonds8

About N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 46885214) has the molecular formula C28H34F3N5O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID46885214
Molecular FormulaC28H34F3N5O3
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC NameN-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCC(CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C28H34F3N5O3/c1-20(35-12-14-36(15-13-35)27(39)21-6-3-2-4-7-21)18-34-11-10-24(19-34)33-25(37)17-32-26(38)22-8-5-9-23(16-22)28(29,30)31/h2-9,16,20,24H,10-15,17-19H2,1H3,(H,32,38)(H,33,37)/t20?,24-/m1/s1
InChIKeyZMXNGPQNWZCZQM-PIFIWZBESA-N
XLogP2.47
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-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-(1-(Phenylmethyl)-4-piperidinyl)benzamide
CID 40598
N1,N3-Bis(2,2,6,6-tetramethylpiperidin-4-YL)isophthalamide
CID 6451919
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
(2S)-1-{2-[(3-{4-[(3,5-difluorophenyl)carbonyl]piperazin-1-yl}-3-oxopropyl)amino]acetyl}pyrrolidine-2-carbonitrile
CID 11604454
3-N-[(2S,3S,5R)-3-amino-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-5-methyl-1-phenylpentan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11621627
3-N-[(1R,3S,4S)-3-amino-1-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-1,6-dimethylheptan-4-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 11657376
N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methylbenzamide
CID 14783863
Teijin-lead_cmp_5
CID 44353447
(S)-N1-(2-([1,1'-Biphenyl]-3-carboxamido)ethyl)-N4-(tert-butyl)-2-(3-phenylpropanamido)succinamide
CID 129047819
4-[(R)-(S)-8-Aza-bicyclo[3.2.1]oct-(3Z)-ylidene-phenyl-methyl]-N,N-diethyl-benzamide
CID 9820950
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-propanoylbenzamide
CID 11365314

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 46885214) is N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CC(CN1CC[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ZMXNGPQNWZCZQM-PIFIWZBESA-N. The full InChI is InChI=1S/C28H34F3N5O3/c1-20(35-12-14-36(15-13-35)27(39)21-6-3-2-4-7-21)18-34-11-10-24(19-34)33-25(37)17-32-26(38)22-8-5-9-23(16-22)28(29,30)31/h2-9,16,20,24H,10-15,17-19H2,1H3,(H,32,38)(H,33,37)/t20?,24-/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.61 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[2-(4-benzoylpiperazin-1-yl)propyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46885214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).