2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

C16H21ClF3N3O — CID 120772320

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C)(CN)C1
InChIInChI=1S/C16H21ClF3N3O/c1-10(23-6-5-15(2,8-21)9-23)14(24)22-11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7,10H,5-6,8-9,21H2,1-2H3,(H,22,24)
InChIKeyVUHZTQRVVTXACS-UHFFFAOYSA-N
MW363.81 g/mol
LogP3.36
Rot. Bonds4

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 120772320) has the molecular formula C16H21ClF3N3O and a molecular weight of 363.81 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID120772320
Molecular FormulaC16H21ClF3N3O
Molecular Weight363.81 g/mol
Exact Mass363.13
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C)(CN)C1
InChIInChI=1S/C16H21ClF3N3O/c1-10(23-6-5-15(2,8-21)9-23)14(24)22-11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7,10H,5-6,8-9,21H2,1-2H3,(H,22,24)
InChIKeyVUHZTQRVVTXACS-UHFFFAOYSA-N
XLogP3.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-ethylphenyl)propanamide;hydrochloride
CID 120771539
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 120771976
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,6-diethylphenyl)propanamide
CID 120771521
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide;hydrochloride
CID 120773515
(2S)-2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30725819
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 120771900
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(3R,4R)-3-methylsulfanyl-4-pyrrolidin-1-ylpyrrolidin-1-yl]propanamide
CID 124856643
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-benzhydrylpropanamide
CID 120772324
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-tert-butylpropanamide
CID 120771899
methyl 2-[(2S)-1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylacetate
CID 29334413

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide (CID 120772320) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCC(C)(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is VUHZTQRVVTXACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O/c1-10(23-6-5-15(2,8-21)9-23)14(24)22-11-3-4-13(17)12(7-11)16(18,19)20/h3-4,7,10H,5-6,8-9,21H2,1-2H3,(H,22,24).
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 363.81 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 120772320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).