2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

C19H22F6N4O3 — CID 167852957

IUPAC2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)NCc1cccc(C2(C(F)(F)F)N=N2)c1)C1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F3N4O.C2HF3O2/c1-15(2,13-6-7-21-10-13)14(25)22-9-11-4-3-5-12(8-11)16(23-24-16)17(18,19)20;3-2(4,5)1(6)7/h3-5,8,13,21H,6-7,9-10H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyHPSKUCKBLAZEQT-UHFFFAOYSA-N
MW468.40 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid

2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 167852957) has the molecular formula C19H22F6N4O3 and a molecular weight of 468.40 g/mol. Its IUPAC name is 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID167852957
Molecular FormulaC19H22F6N4O3
Molecular Weight468.40 g/mol
Exact Mass468.16
IUPAC Name2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C(=O)NCc1cccc(C2(C(F)(F)F)N=N2)c1)C1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21F3N4O.C2HF3O2/c1-15(2,13-6-7-21-10-13)14(25)22-9-11-4-3-5-12(8-11)16(23-24-16)17(18,19)20;3-2(4,5)1(6)7/h3-5,8,13,21H,6-7,9-10H2,1-2H3,(H,22,25);(H,6,7)
InChIKeyHPSKUCKBLAZEQT-UHFFFAOYSA-N
XLogP3.75
TPSA103.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-methyl-2-piperidin-3-ylpropanamide
CID 83034070
2-methyl-N-[2-(3-methylphenyl)ethyl]-2-piperidin-3-ylpropanamide
CID 83034566
methyl 2-methyl-2-[(3S)-pyrrolidin-3-yl]propanoate;2,2,2-trifluoroacetic acid
CID 175791959
2-methyl-2-pyrrolidin-3-ylpropanoic acid
CID 82652022
1-(pyrrolidin-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 117235427
2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-piperidin-3-ylpropanamide
CID 83032301
2-methyl-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-2-piperidin-3-ylpropanamide
CID 106381229
2-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-piperidin-3-ylpropanamide
CID 83199626
(3S)-N-benzylpyrrolidine-3-carboxamide
CID 94915415
5-pyrrolidin-3-yl-N-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]sulfonyl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 167889656
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-2-piperidin-3-ylpropanamide
CID 83031355
N-benzylpiperidine-4-carboxamide
CID 3868064

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid (CID 167852957) is 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is CC(C)(C(=O)NCc1cccc(C2(C(F)(F)F)N=N2)c1)C1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HPSKUCKBLAZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O.C2HF3O2/c1-15(2,13-6-7-21-10-13)14(25)22-9-11-4-3-5-12(8-11)16(23-24-16)17(18,19)20;3-2(4,5)1(6)7/h3-5,8,13,21H,6-7,9-10H2,1-2H3,(H,22,25);(H,6,7).
What are the key properties of 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid?
2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.40 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pyrrolidin-3-yl-N-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167852957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).