4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide

C18H18F3N3O2 — CID 2224865

IUPAC4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide
SMILESC=C1NC(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)[C@@H]1C#N
InChIInChI=1S/C18H18F3N3O2/c1-10-13(9-22)17(15(26)23-10,18(19,20)21)24-14(25)11-5-7-12(8-6-11)16(2,3)4/h5-8,13H,1H2,2-4H3,(H,23,26)(H,24,25)/t13-,17+/m1/s1
InChIKeyYDKGZFBAZDUUTI-DYVFJYSZSA-N
MW365.36 g/mol
LogP2.80
Rot. Bonds2

About 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide

4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide (PubChem CID 2224865) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide
PubChem CID2224865
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Name4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide
SMILESC=C1NC(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)[C@@H]1C#N
InChIInChI=1S/C18H18F3N3O2/c1-10-13(9-22)17(15(26)23-10,18(19,20)21)24-14(25)11-5-7-12(8-6-11)16(2,3)4/h5-8,13H,1H2,2-4H3,(H,23,26)(H,24,25)/t13-,17+/m1/s1
InChIKeyYDKGZFBAZDUUTI-DYVFJYSZSA-N
XLogP2.80
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3S,4S)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]-3-(4-methoxyphenyl)propanamide
CID 2016112
(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile
CID 2020200
4-tert-butyl-N-[(4R)-1-cyclopentyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
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N-[(3S)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]-4-methylbenzamide
CID 7421302
N'-(4-tert-butylbenzoyl)-4-cyanobenzohydrazide
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4-tert-butyl-N-[(6R)-5-oxo-6-(trifluoromethyl)-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]benzamide
CID 2059971
4-chloro-N-[(3R)-4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]benzamide
CID 7303450
N-(2-cyanopropan-2-yl)-4-fluorobenzamide
CID 60966958
4-tert-butyl-N-[(4S)-2,5-dioxo-1-(2-phenylethyl)-4-(trifluoromethyl)imidazolidin-4-yl]benzamide
CID 2223330
CID 172553263
CID 172553263
4-tert-butyl-N-(6-methoxy-2-oxo-1,3-dihydrobenzimidazol-5-yl)benzamide
CID 59980671
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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide (CID 2224865) is 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide is C=C1NC(=O)[C@](NC(=O)c2ccc(C(C)(C)C)cc2)(C(F)(F)F)[C@@H]1C#N.
What is the InChIKey of 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is YDKGZFBAZDUUTI-DYVFJYSZSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-10-13(9-22)17(15(26)23-10,18(19,20)21)24-14(25)11-5-7-12(8-6-11)16(2,3)4/h5-8,13H,1H2,2-4H3,(H,23,26)(H,24,25)/t13-,17+/m1/s1.
What are the key properties of 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide?
4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 365.36 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3S,4R)-4-cyano-5-methylidene-2-oxo-3-(trifluoromethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 2224865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).