N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide

C18H21FN4O3 — CID 70691902

IUPACN'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3/c19-14-5-3-13(4-6-14)11-21-16(24)7-8-17(25)22-12-18(26)23-9-1-2-15(23)10-20/h3-6,15H,1-2,7-9,11-12H2,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyTXILAFXSFBBAJD-HNNXBMFYSA-N
MW360.39 g/mol
LogP0.85
Rot. Bonds7

About N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide

N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide (PubChem CID 70691902) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide.

Molecular Properties

Compound NameN'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide
PubChem CID70691902
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC NameN'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide
SMILESN#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C18H21FN4O3/c19-14-5-3-13(4-6-14)11-21-16(24)7-8-17(25)22-12-18(26)23-9-1-2-15(23)10-20/h3-6,15H,1-2,7-9,11-12H2,(H,21,24)(H,22,25)/t15-/m0/s1
InChIKeyTXILAFXSFBBAJD-HNNXBMFYSA-N
XLogP0.85
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-2-[[3-(4-fluorobenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]acetamide
CID 69136587
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-4-[(2,2,2-trifluoroacetyl)amino]benzamide
CID 90655557
4-[(2S)-2-formylpyrrolidin-1-yl]-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 14674735
3-cyclohexyl-N-[(4-fluorophenyl)methyl]propanamide
CID 803650
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
N-[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]formamide
CID 138723008
N-[(4-fluorophenyl)methyl]-1-(3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 170385944
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 95319020
1-[2-[(4R,4aS,8aS)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 98755493
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-3-hydroxy-2-methylquinoline-4-carboxamide;hydrochloride
CID 71667228

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide?
The IUPAC name of N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide (CID 70691902) is N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide.
What is the SMILES notation for N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide?
The canonical SMILES for N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide is N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NCc1ccc(F)cc1.
What is the InChIKey of N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide?
The InChIKey is TXILAFXSFBBAJD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c19-14-5-3-13(4-6-14)11-21-16(24)7-8-17(25)22-12-18(26)23-9-1-2-15(23)10-20/h3-6,15H,1-2,7-9,11-12H2,(H,21,24)(H,22,25)/t15-/m0/s1.
What are the key properties of N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide?
N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide has a molecular weight of 360.39 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]butanediamide is sourced from PubChem (CID 70691902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).