N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide

C17H22FN3O2 — CID 111543827

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
SMILESCC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCC(CO)C1
InChIInChI=1S/C17H22FN3O2/c1-13(20-10-7-14(11-20)12-22)17(23)21(9-2-8-19)16-5-3-15(18)4-6-16/h3-6,13-14,22H,2,7,9-12H2,1H3
InChIKeySXDITMPORJNWET-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.78
Rot. Bonds6

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide (PubChem CID 111543827) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
PubChem CID111543827
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
SMILESCC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCC(CO)C1
InChIInChI=1S/C17H22FN3O2/c1-13(20-10-7-14(11-20)12-22)17(23)21(9-2-8-19)16-5-3-15(18)4-6-16/h3-6,13-14,22H,2,7,9-12H2,1H3
InChIKeySXDITMPORJNWET-UHFFFAOYSA-N
XLogP1.78
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111333757
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 86919347
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
CID 78848858
N-(2-cyanoethyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 110881384
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 111543826
N-(2-cyanoethyl)-4-methyl-N-phenylpiperidine-1-carboxamide
CID 79159548
N-(2-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543632
N-(2-cyanoethyl)-2-(4-hydroxypiperidin-1-yl)-N-methylpropanamide
CID 110880195
1-(5-chlorothiophen-2-yl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 112626431
N-(2-cyanoethyl)-N-methyl-2-(4-phenylpiperidin-1-yl)propanamide
CID 86921194
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]propanamide
CID 112810702
N-(2-cyanoethyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-(4-fluorophenyl)propanamide
CID 78846593

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide (CID 111543827) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide is CC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CCC(CO)C1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide?
The InChIKey is SXDITMPORJNWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-13(20-10-7-14(11-20)12-22)17(23)21(9-2-8-19)16-5-3-15(18)4-6-16/h3-6,13-14,22H,2,7,9-12H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide has a molecular weight of 319.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 111543827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).