N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide

C18H21FN4O2 — CID 128978385

IUPACN,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CC(O)CC1c1cccc(F)c1
InChIInChI=1S/C18H21FN4O2/c19-15-5-1-4-14(10-15)17-11-16(24)12-23(17)13-18(25)22(8-2-6-20)9-3-7-21/h1,4-5,10,16-17,24H,2-3,8-9,11-13H2
InChIKeyGFZQOADTYPWPBL-UHFFFAOYSA-N
MW344.39 g/mol
LogP1.59
Rot. Bonds7

About N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide

N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide (PubChem CID 128978385) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
PubChem CID128978385
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC NameN,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
SMILESN#CCCN(CCC#N)C(=O)CN1CC(O)CC1c1cccc(F)c1
InChIInChI=1S/C18H21FN4O2/c19-15-5-1-4-14(10-15)17-11-16(24)12-23(17)13-18(25)22(8-2-6-20)9-3-7-21/h1,4-5,10,16-17,24H,2-3,8-9,11-13H2
InChIKeyGFZQOADTYPWPBL-UHFFFAOYSA-N
XLogP1.59
TPSA91.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis(2-cyanoethyl)-2-[2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 128972890
2-[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 100711428
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
N-(2-cyanoethyl)-3-[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 100672674
N-(2-ethoxyethyl)-2-[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide
CID 129447287
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528
2-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 128978262
3-[[(2S,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 129480696
2-[(2R,4R)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 129480806
(3S,5R)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480762
(3S,5S)-5-(3-fluorophenyl)-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 129480760
(3S,5S)-5-(3-fluorophenyl)-1-(pyrimidin-5-ylmethyl)pyrrolidin-3-ol
CID 129480618

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide?
The IUPAC name of N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide (CID 128978385) is N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide.
What is the SMILES notation for N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide?
The canonical SMILES for N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide is N#CCCN(CCC#N)C(=O)CN1CC(O)CC1c1cccc(F)c1.
What is the InChIKey of N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide?
The InChIKey is GFZQOADTYPWPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-15-5-1-4-14(10-15)17-11-16(24)12-23(17)13-18(25)22(8-2-6-20)9-3-7-21/h1,4-5,10,16-17,24H,2-3,8-9,11-13H2.
What are the key properties of N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide?
N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide has a molecular weight of 344.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-cyanoethyl)-2-[2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]acetamide is sourced from PubChem (CID 128978385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).