2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C21H20F3N5O3 — CID 18426127

IUPAC2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CCN(c2ccc3ocnc3c2)C1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)12-1-3-16(25)15(7-12)20(31)26-9-19(30)28-13-5-6-29(10-13)14-2-4-18-17(8-14)27-11-32-18/h1-4,7-8,11,13H,5-6,9-10,25H2,(H,26,31)(H,28,30)
InChIKeyCLKBJGXWDYMXKX-UHFFFAOYSA-N
MW447.42 g/mol
LogP2.55
Rot. Bonds5

About 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 18426127) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID18426127
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Name2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CCN(c2ccc3ocnc3c2)C1
InChIInChI=1S/C21H20F3N5O3/c22-21(23,24)12-1-3-16(25)15(7-12)20(31)26-9-19(30)28-13-5-6-29(10-13)14-2-4-18-17(8-14)27-11-32-18/h1-4,7-8,11,13H,5-6,9-10,25H2,(H,26,31)(H,28,30)
InChIKeyCLKBJGXWDYMXKX-UHFFFAOYSA-N
XLogP2.55
TPSA113.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-[[(3R)-1-[(4,6-dimethoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 174451941
N-[5-[[(3R)-3-[[2-[[2-amino-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]pyrrolidin-1-yl]methyl]-2-hydroxyphenyl]pyrrolidine-1-carboxamide
CID 54213786
2-amino-N-[2-(1-aminopyrrolidin-3-yl)-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 174424388
2-amino-N-[2-[[1-[[3-(carbamoylamino)-4-methoxyphenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 54482626
2-amino-N-[2-[[(3S)-1-[[4-methyl-3-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 57038752
2-[4-(trifluoromethyl)phenyl]-N-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302539
2-chloro-N-[1-[3-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 146485945
N-[2-[[(3R)-1-[1-[4-(morpholine-4-carbonyl)phenyl]pyrrolidin-3-yl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 16666599
2-amino-N-[2-oxo-2-[[2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
CID 22143301
2-amino-N-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 508878
benzyl N-[2-oxo-2-[[(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]amino]ethyl]carbamate
CID 99874839
2-amino-N-[2-[[(1S,2R)-2-[(4-methylsulfanylphenyl)sulfanylmethyl]cyclohexyl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 10128425

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 18426127) is 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NC1CCN(c2ccc3ocnc3c2)C1.
What is the InChIKey of 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CLKBJGXWDYMXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c22-21(23,24)12-1-3-16(25)15(7-12)20(31)26-9-19(30)28-13-5-6-29(10-13)14-2-4-18-17(8-14)27-11-32-18/h1-4,7-8,11,13H,5-6,9-10,25H2,(H,26,31)(H,28,30).
What are the key properties of 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 447.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[1-(1,3-benzoxazol-5-yl)pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 18426127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).