benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C24H26F3N3O3 — CID 23648419

IUPACbenzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N3O3/c1-16(2)12-21(30-23(32)33-15-18-6-4-3-5-7-18)22(31)29-20(14-28)13-17-8-10-19(11-9-17)24(25,26)27/h3-11,16,20-21H,12-13,15H2,1-2H3,(H,29,31)(H,30,32)/t20-,21-/m0/s1
InChIKeyNACLTILEMHZADB-SFTDATJTSA-N
MW461.48 g/mol
LogP4.60
Rot. Bonds9

About benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 23648419) has the molecular formula C24H26F3N3O3 and a molecular weight of 461.48 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID23648419
Molecular FormulaC24H26F3N3O3
Molecular Weight461.48 g/mol
Exact Mass461.19
IUPAC Namebenzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H26F3N3O3/c1-16(2)12-21(30-23(32)33-15-18-6-4-3-5-7-18)22(31)29-20(14-28)13-17-8-10-19(11-9-17)24(25,26)27/h3-11,16,20-21H,12-13,15H2,1-2H3,(H,29,31)(H,30,32)/t20-,21-/m0/s1
InChIKeyNACLTILEMHZADB-SFTDATJTSA-N
XLogP4.60
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 23648419) is benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NACLTILEMHZADB-SFTDATJTSA-N. The full InChI is InChI=1S/C24H26F3N3O3/c1-16(2)12-21(30-23(32)33-15-18-6-4-3-5-7-18)22(31)29-20(14-28)13-17-8-10-19(11-9-17)24(25,26)27/h3-11,16,20-21H,12-13,15H2,1-2H3,(H,29,31)(H,30,32)/t20-,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 461.48 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 23648419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).