2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C23H25F3N4O2 — CID 508869

IUPAC2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESC=Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIInChI=1S/C23H25F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h2-8,11,18H,1,9-10,12-14,27H2,(H,28,32)(H,29,31)/t18-/m1/s1
InChIKeyCSUBHSWAYVZCDK-GOSISDBHSA-N
MW446.47 g/mol
LogP3.05
Rot. Bonds7

About 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 508869) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID508869
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESC=Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1
InChIInChI=1S/C23H25F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h2-8,11,18H,1,9-10,12-14,27H2,(H,28,32)(H,29,31)/t18-/m1/s1
InChIKeyCSUBHSWAYVZCDK-GOSISDBHSA-N
XLogP3.05
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-amino-N-[2-[[(3R)-1-[(2,4-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
CID 25022597
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CID 68767049
Phenylalanine derived inhibitor, 9
CID 23647698
Phenylalanine derived inhibitor, 10
CID 23647700
2-amino-N-[2-[[(3R)-1-[(4-ethylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
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CID 7142422
N-(2-((1-(4-chlorobenzyl)piperidin-4-yl)methylamino)-2-oxoethyl)-2-amino-5-(trifluoromethyl)benzamide
CID 9934977
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(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-2-amino-5-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 508869) is 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is C=Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1.
What is the InChIKey of 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is CSUBHSWAYVZCDK-GOSISDBHSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-2-15-3-5-16(6-4-15)13-30-10-9-18(14-30)29-21(31)12-28-22(32)19-11-17(23(24,25)26)7-8-20(19)27/h2-8,11,18H,1,9-10,12-14,27H2,(H,28,32)(H,29,31)/t18-/m1/s1.
What are the key properties of 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 446.47 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[[(3R)-1-[(4-ethenylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 508869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).