1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C25H28F3N7O3 — CID 139553283

IUPAC1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C25H28F3N7O3/c1-34-20-9-7-15(11-19(20)32-33-34)13-30-23(37)21-12-16(25(26,27)28)14-35(21)24(38)18(29)8-10-22(36)31-17-5-3-2-4-6-17/h2-7,9,11,16,18,21H,8,10,12-14,29H2,1H3,(H,30,37)(H,31,36)
InChIKeyYYFKFEGFFULTBF-UHFFFAOYSA-N
MW531.54 g/mol
LogP2.11
Rot. Bonds8

About 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide

1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553283) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553283
Molecular FormulaC25H28F3N7O3
Molecular Weight531.54 g/mol
Exact Mass531.22
IUPAC Name1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)Nc3ccccc3)ccc21
InChIInChI=1S/C25H28F3N7O3/c1-34-20-9-7-15(11-19(20)32-33-34)13-30-23(37)21-12-16(25(26,27)28)14-35(21)24(38)18(29)8-10-22(36)31-17-5-3-2-4-6-17/h2-7,9,11,16,18,21H,8,10,12-14,29H2,1H3,(H,30,37)(H,31,36)
InChIKeyYYFKFEGFFULTBF-UHFFFAOYSA-N
XLogP2.11
TPSA135.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553283) is 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is Cn1nnc2cc(CNC(=O)C3CC(C(F)(F)F)CN3C(=O)C(N)CCC(=O)Nc3ccccc3)ccc21.
What is the InChIKey of 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is YYFKFEGFFULTBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-34-20-9-7-15(11-19(20)32-33-34)13-30-23(37)21-12-16(25(26,27)28)14-35(21)24(38)18(29)8-10-22(36)31-17-5-3-2-4-6-17/h2-7,9,11,16,18,21H,8,10,12-14,29H2,1H3,(H,30,37)(H,31,36).
What are the key properties of 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-anilino-5-oxopentanoyl)-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).