1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

C21H22F3N3O3 — CID 60560302

IUPAC1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)15-6-8-17(9-7-15)30-13-19(28)26-16-4-1-3-14(11-16)12-27-10-2-5-18(27)20(25)29/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H2,25,29)(H,26,28)
InChIKeyYLCGGZIWTWDKTI-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.17
Rot. Bonds7

About 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide

1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 60560302) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID60560302
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)15-6-8-17(9-7-15)30-13-19(28)26-16-4-1-3-14(11-16)12-27-10-2-5-18(27)20(25)29/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H2,25,29)(H,26,28)
InChIKeyYLCGGZIWTWDKTI-UHFFFAOYSA-N
XLogP3.17
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-[[2-(4-methylphenoxy)acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55984992
1-[[3-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 56540164
1-[[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985629
1-[[3-(hexanoylamino)phenyl]methyl]pyrrolidine-2-carboxamide
CID 47068937
1-[[3-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985756
1-[[3-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560364
(2S)-1-[[3-[[(2R)-2-phenoxypropanoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 124828194
(2S)-1-[[3-[(3,5-dimethylbenzoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 52507478
1-[[3-[(2-amino-2-methylpentanoyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119856274
1-[[3-[(1-phenylcyclobutanecarbonyl)amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560169
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223
1-[[3-[[4-(difluoromethylsulfanyl)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 60560118

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide (CID 60560302) is 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1Cc1cccc(NC(=O)COc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is YLCGGZIWTWDKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c22-21(23,24)15-6-8-17(9-7-15)30-13-19(28)26-16-4-1-3-14(11-16)12-27-10-2-5-18(27)20(25)29/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H2,25,29)(H,26,28).
What are the key properties of 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide?
1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[2-[4-(trifluoromethyl)phenoxy]acetyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60560302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).