N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide

C17H16F3N3O3 — CID 2016112

IUPACN-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESC=C1NC(=O)[C@](NC(=O)CCc2ccc(OC)cc2)(C(F)(F)F)[C@H]1C#N
InChIInChI=1S/C17H16F3N3O3/c1-10-13(9-21)16(15(25)22-10,17(18,19)20)23-14(24)8-5-11-3-6-12(26-2)7-4-11/h3-4,6-7,13H,1,5,8H2,2H3,(H,22,25)(H,23,24)/t13-,16-/m0/s1
InChIKeyLBBLJKZQTPNCBA-BBRMVZONSA-N
MW367.33 g/mol
LogP1.83
Rot. Bonds5

About N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide

N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide (PubChem CID 2016112) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide
PubChem CID2016112
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC NameN-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide
SMILESC=C1NC(=O)[C@](NC(=O)CCc2ccc(OC)cc2)(C(F)(F)F)[C@H]1C#N
InChIInChI=1S/C17H16F3N3O3/c1-10-13(9-21)16(15(25)22-10,17(18,19)20)23-14(24)8-5-11-3-6-12(26-2)7-4-11/h3-4,6-7,13H,1,5,8H2,2H3,(H,22,25)(H,23,24)/t13-,16-/m0/s1
InChIKeyLBBLJKZQTPNCBA-BBRMVZONSA-N
XLogP1.83
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-3-(4-methoxyphenyl)propanamide
CID 1421680
N-[(4S)-1-[(3,5-dimethoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-(4-methoxyphenyl)propanamide
CID 40964707
N-[(4R)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129843
N-[(4S)-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-3-phenylpropanamide
CID 41129844
N-(2-cyanobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 61119783
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-[4-(bromomethyl)oxan-4-yl]-3-(4-methoxyphenyl)propanamide
CID 106304776
N-(5-cyano-2-pyridinyl)-3-(4-methoxyphenyl)propanamide
CID 62353143
methyl N-[3-(4-methoxyphenyl)propanoylamino]carbamate
CID 14922045
N-(1-hydroxy-2-methylpropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 43390565
N'-[2-(4-fluorophenoxy)acetyl]-3-(4-methoxyphenyl)propanehydrazide
CID 26929871

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide (CID 2016112) is N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide is C=C1NC(=O)[C@](NC(=O)CCc2ccc(OC)cc2)(C(F)(F)F)[C@H]1C#N.
What is the InChIKey of N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide?
The InChIKey is LBBLJKZQTPNCBA-BBRMVZONSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c1-10-13(9-21)16(15(25)22-10,17(18,19)20)23-14(24)8-5-11-3-6-12(26-2)7-4-11/h3-4,6-7,13H,1,5,8H2,2H3,(H,22,25)(H,23,24)/t13-,16-/m0/s1.
What are the key properties of N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide?
N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 367.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 2016112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).