3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide

C22H27F3N4O3 — CID 44565513

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27F3N4O3/c1-21(2,27-13-20(31)29-8-4-6-15(29)12-26)11-19(30)28-18-10-17(18)14-5-3-7-16(9-14)32-22(23,24)25/h3,5,7,9,15,17-18,27H,4,6,8,10-11,13H2,1-2H3,(H,28,30)/t15-,17+,18-/m0/s1
InChIKeyIYGJDXOZUZRYTE-JQHSSLGASA-N
MW452.48 g/mol
LogP2.83
Rot. Bonds8

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide (PubChem CID 44565513) has the molecular formula C22H27F3N4O3 and a molecular weight of 452.48 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide
PubChem CID44565513
Molecular FormulaC22H27F3N4O3
Molecular Weight452.48 g/mol
Exact Mass452.20
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide
SMILESCC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C22H27F3N4O3/c1-21(2,27-13-20(31)29-8-4-6-15(29)12-26)11-19(30)28-18-10-17(18)14-5-3-7-16(9-14)32-22(23,24)25/h3,5,7,9,15,17-18,27H,4,6,8,10-11,13H2,1-2H3,(H,28,30)/t15-,17+,18-/m0/s1
InChIKeyIYGJDXOZUZRYTE-JQHSSLGASA-N
XLogP2.83
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-1-{N-[2-(3,4-Dimethoxyphenyl)ethyl]glycyl}-4-fluoropyrrolidine-2-carbonitrile
CID 44560157
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(4-methoxyphenyl)cyclopropyl]butanamide
CID 44565254
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-(3,4-di-methoxyphenyl)cyclopropyl]butanamide
CID 44565536
(S)-3-(2-(2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-N-(3,4-dimethoxyphenethyl)-3-methylbutanamide
CID 44418225
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(3-methoxyphenyl)cyclopropyl]butanamide
CID 44565274
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(3-ethoxyphenyl)cyclopropyl]butanamide
CID 44565275
3-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[(1S,2R)-2-(3-trifluoromethoxyphenyl)cyclopropyl]butanamide
CID 44565276
N-[(3S*,4R*)-4-(4-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinyl]acetamide
CID 70706732
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 172451801
(2S)-N-[(1S)-3-amino-1-cyano-3-oxopropyl]-1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
CID 172463845
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-N-(3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
CID 46259425
N'-{2-[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-N,N-dimethylurea
CID 72860079

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide (CID 44565513) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide is CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
The InChIKey is IYGJDXOZUZRYTE-JQHSSLGASA-N. The full InChI is InChI=1S/C22H27F3N4O3/c1-21(2,27-13-20(31)29-8-4-6-15(29)12-26)11-19(30)28-18-10-17(18)14-5-3-7-16(9-14)32-22(23,24)25/h3,5,7,9,15,17-18,27H,4,6,8,10-11,13H2,1-2H3,(H,28,30)/t15-,17+,18-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide has a molecular weight of 452.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methyl-N-[(1S,2R)-2-[3-(trifluoromethoxy)phenyl]cyclopropyl]butanamide is sourced from PubChem (CID 44565513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).