[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

C19H21ClF3N3O3 — CID 95152294

IUPAC[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nccn1CC(F)(F)F
InChIInChI=1S/C19H21ClF3N3O3/c1-3-12(2)16(25-17(27)13-4-6-14(20)7-5-13)18(28)29-10-15-24-8-9-26(15)11-19(21,22)23/h4-9,12,16H,3,10-11H2,1-2H3,(H,25,27)/t12-,16+/m1/s1
InChIKeyQASOAMNKNIBUBX-WBMJQRKESA-N
MW431.84 g/mol
LogP3.99
Rot. Bonds8

About [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate

[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (PubChem CID 95152294) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
PubChem CID95152294
Molecular FormulaC19H21ClF3N3O3
Molecular Weight431.84 g/mol
Exact Mass431.12
IUPAC Name[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nccn1CC(F)(F)F
InChIInChI=1S/C19H21ClF3N3O3/c1-3-12(2)16(25-17(27)13-4-6-14(20)7-5-13)18(28)29-10-15-24-8-9-26(15)11-19(21,22)23/h4-9,12,16H,3,10-11H2,1-2H3,(H,25,27)/t12-,16+/m1/s1
InChIKeyQASOAMNKNIBUBX-WBMJQRKESA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate (CID 95152294) is [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCc1nccn1CC(F)(F)F.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
The InChIKey is QASOAMNKNIBUBX-WBMJQRKESA-N. The full InChI is InChI=1S/C19H21ClF3N3O3/c1-3-12(2)16(25-17(27)13-4-6-14(20)7-5-13)18(28)29-10-15-24-8-9-26(15)11-19(21,22)23/h4-9,12,16H,3,10-11H2,1-2H3,(H,25,27)/t12-,16+/m1/s1.
What are the key properties of [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate?
[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate has a molecular weight of 431.84 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl (2S,3R)-2-[(4-chlorobenzoyl)amino]-3-methylpentanoate is sourced from PubChem (CID 95152294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).