4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide

C19H25F3N4O2 — CID 87345703

IUPAC4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(C(=O)N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-12(2)11-15(17(24)27)26(10-9-23)16(19(20,21)22)13-5-7-14(8-6-13)18(28)25(3)4/h5-8,12,15-16H,10-11H2,1-4H3,(H2,24,27)/t15-,16?/m0/s1
InChIKeyMLUJERZRBFWZTN-VYRBHSGPSA-N
MW398.43 g/mol
LogP2.72
Rot. Bonds8

About 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide

4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide (PubChem CID 87345703) has the molecular formula C19H25F3N4O2 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide
PubChem CID87345703
Molecular FormulaC19H25F3N4O2
Molecular Weight398.43 g/mol
Exact Mass398.19
IUPAC Name4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide
SMILESCC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(C(=O)N(C)C)cc1)C(F)(F)F
InChIInChI=1S/C19H25F3N4O2/c1-12(2)11-15(17(24)27)26(10-9-23)16(19(20,21)22)13-5-7-14(8-6-13)18(28)25(3)4/h5-8,12,15-16H,10-11H2,1-4H3,(H2,24,27)/t15-,16?/m0/s1
InChIKeyMLUJERZRBFWZTN-VYRBHSGPSA-N
XLogP2.72
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide (CID 87345703) is 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide is CC(C)C[C@@H](C(N)=O)N(CC#N)C(c1ccc(C(=O)N(C)C)cc1)C(F)(F)F.
What is the InChIKey of 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide?
The InChIKey is MLUJERZRBFWZTN-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H25F3N4O2/c1-12(2)11-15(17(24)27)26(10-9-23)16(19(20,21)22)13-5-7-14(8-6-13)18(28)25(3)4/h5-8,12,15-16H,10-11H2,1-4H3,(H2,24,27)/t15-,16?/m0/s1.
What are the key properties of 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide?
4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide has a molecular weight of 398.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-(cyanomethyl)amino]-2,2,2-trifluoroethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 87345703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).