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

C25H31F3N8O3 — CID 139553282

IUPAC1-[2-amino-5-(4-cyanopiperidin-1-yl)-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)N3CCC(C#N)CC3)ccc21
InChIInChI=1S/C25H31F3N8O3/c1-34-20-4-2-16(10-19(20)32-33-34)13-31-23(38)21-11-17(25(26,27)28)14-36(21)24(39)18(30)3-5-22(37)35-8-6-15(12-29)7-9-35/h2,4,10,15,17-18,21H,3,5-9,11,13-14,30H2,1H3,(H,31,38)
InChIKeyIYAZQNURDRPALJ-UHFFFAOYSA-N
MW548.57 g/mol
LogP1.23
Rot. Bonds7

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

1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553282) has the molecular formula C25H31F3N8O3 and a molecular weight of 548.57 g/mol. Its IUPAC name is 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553282
Molecular FormulaC25H31F3N8O3
Molecular Weight548.57 g/mol
Exact Mass548.25
IUPAC Name1-[2-amino-5-(4-cyanopiperidin-1-yl)-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)N3CCC(C#N)CC3)ccc21
InChIInChI=1S/C25H31F3N8O3/c1-34-20-4-2-16(10-19(20)32-33-34)13-31-23(38)21-11-17(25(26,27)28)14-36(21)24(39)18(30)3-5-22(37)35-8-6-15(12-29)7-9-35/h2,4,10,15,17-18,21H,3,5-9,11,13-14,30H2,1H3,(H,31,38)
InChIKeyIYAZQNURDRPALJ-UHFFFAOYSA-N
XLogP1.23
TPSA150.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-Methyl-2,3-dihydroindol-1-yl)-2-[4-[5-(trifluoromethyl)-1-benzotriazolyl]-1-piperidinyl]ethanone
CID 3229070
N-[2-({2-[(2S,4S)-2-Cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 11703749
1-(2,3-Dihydro-indol-1-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 645204
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 165139382
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-N-[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
CID 169551317
N-[(2-fluorophenyl)methyl]-2-[4-(5-methylbenzotriazol-1-yl)piperidin-1-yl]acetamide
CID 1469777
2-[4-(5-Methyl-benzotriazol-1-yl)-piperidin-1-yl]-N-phenethyl-acetamide
CID 645287
N-(4-Fluoro-phenyl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 1469735
N-(Prop-2-EN-1-YL)-2-{4-[5-(trifluoromethyl)-1,2,3-benzotriazol-1-YL]piperidin-1-YL}acetamide
CID 3219947
N-[4-(Pyrrolidin-1-YL)phenyl]-2-{4-[5-(trifluoromethyl)-1,2,3-benzotriazol-1-YL]piperidin-1-YL}acetamide
CID 3229059
N-[4-(acetamidomethyl)phenyl]-2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]acetamide
CID 171770170
2-(benzotriazol-1-yl)-N-[(3,5-difluorophenyl)methyl]-N-[4-(5-oxopyrrolidin-3-yl)phenyl]acetamide
CID 171770181

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553282) is 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-5-(4-cyanopiperidin-1-yl)-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)N3CCC(C#N)CC3)ccc21.
What is the InChIKey of 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is IYAZQNURDRPALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N8O3/c1-34-20-4-2-16(10-19(20)32-33-34)13-31-23(38)21-11-17(25(26,27)28)14-36(21)24(39)18(30)3-5-22(37)35-8-6-15(12-29)7-9-35/h2,4,10,15,17-18,21H,3,5-9,11,13-14,30H2,1H3,(H,31,38).
What are the key properties of 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 548.57 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(4-cyanopiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).