2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide

C22H33FN4O2 — CID 166620548

IUPAC2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NC2CCN(Cc3ccccc3F)CC2)N1C
InChIInChI=1S/C22H33FN4O2/c1-16(28)24-14-20-8-7-19(26(20)2)13-22(29)25-18-9-11-27(12-10-18)15-17-5-3-4-6-21(17)23/h3-6,18-20H,7-15H2,1-2H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKeySMLZTRLRWVFUHI-VQTJNVASSA-N
MW404.53 g/mol
LogP1.90
Rot. Bonds7

About 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide

2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide (PubChem CID 166620548) has the molecular formula C22H33FN4O2 and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
PubChem CID166620548
Molecular FormulaC22H33FN4O2
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC Name2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
SMILESCC(=O)NC[C@H]1CC[C@@H](CC(=O)NC2CCN(Cc3ccccc3F)CC2)N1C
InChIInChI=1S/C22H33FN4O2/c1-16(28)24-14-20-8-7-19(26(20)2)13-22(29)25-18-9-11-27(12-10-18)15-17-5-3-4-6-21(17)23/h3-6,18-20H,7-15H2,1-2H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKeySMLZTRLRWVFUHI-VQTJNVASSA-N
XLogP1.90
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-methylsulfonylpropanamide
CID 94797005
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[2-(2-fluorophenoxy)ethyl]acetamide
CID 166615503
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide
CID 171387878
(2R)-N-cyclopropyl-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 31688904
N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 51123737
2-(2-fluorophenyl)-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 11888542
2-[(2-chlorophenyl)methoxy]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 47067089
N-[2-(2-fluorophenyl)ethyl]-2-[(2R,5S)-1-methyl-5-[[(2-methylsulfanylacetyl)amino]methyl]pyrrolidin-2-yl]acetamide;formic acid
CID 171992221
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
CID 166615612
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(3-hydroxyphenyl)methyl]piperidin-4-yl]acetamide
CID 166612408
N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 122565641
methane;methyl 2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 78582440

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide (CID 166620548) is 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide is CC(=O)NC[C@H]1CC[C@@H](CC(=O)NC2CCN(Cc3ccccc3F)CC2)N1C.
What is the InChIKey of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide?
The InChIKey is SMLZTRLRWVFUHI-VQTJNVASSA-N. The full InChI is InChI=1S/C22H33FN4O2/c1-16(28)24-14-20-8-7-19(26(20)2)13-22(29)25-18-9-11-27(12-10-18)15-17-5-3-4-6-21(17)23/h3-6,18-20H,7-15H2,1-2H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide?
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide has a molecular weight of 404.53 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 166620548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).