N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide

C16H20FN3O2 — CID 111333757

IUPACN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
SMILESCC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CC[C@H](O)C1
InChIInChI=1S/C16H20FN3O2/c1-12(19-10-7-15(21)11-19)16(22)20(9-2-8-18)14-5-3-13(17)4-6-14/h3-6,12,15,21H,2,7,9-11H2,1H3/t12?,15-/m0/s1
InChIKeyMBHZNBHHXHVOEM-CVRLYYSRSA-N
MW305.35 g/mol
LogP1.53
Rot. Bonds5

About N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide (PubChem CID 111333757) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
PubChem CID111333757
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC NameN-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
SMILESCC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CC[C@H](O)C1
InChIInChI=1S/C16H20FN3O2/c1-12(19-10-7-15(21)11-19)16(22)20(9-2-8-18)14-5-3-13(17)4-6-14/h3-6,12,15,21H,2,7,9-11H2,1H3/t12?,15-/m0/s1
InChIKeyMBHZNBHHXHVOEM-CVRLYYSRSA-N
XLogP1.53
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543827
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-hydroxypiperidin-1-yl)-N-methylpropanamide
CID 110880195
N-(2-cyanoethyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-phenylpropanamide
CID 110881384
N-[1-(4-fluorophenyl)ethyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]propanamide
CID 111332568
2,2-bis(4-fluorophenyl)-N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methylacetamide
CID 57141649
(3S)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-ol
CID 126787911
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
(2S)-N-ethyl-2-(4-hydroxypiperidin-1-yl)-N-phenylpropanamide
CID 94333132
N-(2-cyanoethyl)-4-methyl-N-phenylpiperidine-1-carboxamide
CID 79159548

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
The IUPAC name of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide (CID 111333757) is N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide is CC(C(=O)N(CCC#N)c1ccc(F)cc1)N1CC[C@H](O)C1.
What is the InChIKey of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
The InChIKey is MBHZNBHHXHVOEM-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-12(19-10-7-15(21)11-19)16(22)20(9-2-8-18)14-5-3-13(17)4-6-14/h3-6,12,15,21H,2,7,9-11H2,1H3/t12?,15-/m0/s1.
What are the key properties of N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide?
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide has a molecular weight of 305.35 g/mol, XLogP of 1.53, 5 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-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide is sourced from PubChem (CID 111333757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).