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

C24H33F3N8O3 — CID 139553285

IUPAC1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCN1CCN(C(=O)CCC(N)C(=O)N2CC(C(F)(F)F)CC2C(=O)NCc2ccc3c(c2)nnn3C)CC1
InChIInChI=1S/C24H33F3N8O3/c1-32-7-9-34(10-8-32)21(36)6-4-17(28)23(38)35-14-16(24(25,26)27)12-20(35)22(37)29-13-15-3-5-19-18(11-15)30-31-33(19)2/h3,5,11,16-17,20H,4,6-10,12-14,28H2,1-2H3,(H,29,37)
InChIKeySNQLFKXMIVGIAJ-UHFFFAOYSA-N
MW538.58 g/mol
LogP0.25
Rot. Bonds7

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

1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553285) has the molecular formula C24H33F3N8O3 and a molecular weight of 538.58 g/mol. Its IUPAC name is 1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553285
Molecular FormulaC24H33F3N8O3
Molecular Weight538.58 g/mol
Exact Mass538.26
IUPAC Name1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCN1CCN(C(=O)CCC(N)C(=O)N2CC(C(F)(F)F)CC2C(=O)NCc2ccc3c(c2)nnn3C)CC1
InChIInChI=1S/C24H33F3N8O3/c1-32-7-9-34(10-8-32)21(36)6-4-17(28)23(38)35-14-16(24(25,26)27)12-20(35)22(37)29-13-15-3-5-19-18(11-15)30-31-33(19)2/h3,5,11,16-17,20H,4,6-10,12-14,28H2,1-2H3,(H,29,37)
InChIKeySNQLFKXMIVGIAJ-UHFFFAOYSA-N
XLogP0.25
TPSA129.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 50.25
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
1-(2,3-Dihydro-indol-1-yl)-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-ethanone
CID 645204
Cyclohexyl-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-methanone
CID 654720
N-Indan-5-yl-2-[4-(5-trifluoromethyl-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 1469680
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[6-fluoro-5-(1-methylcyclopropyl)-2-pyridinyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 165139125
(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
(2S,4R)-1-[2-(benzotriazol-1-yl)acetyl]-4-fluoro-N-[(S)-[3-fluoro-4-(1-methylcyclopropyl)phenyl]-phenylmethyl]pyrrolidine-2-carboxamide
CID 169551354
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
2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-N-(4-methyl-cyclohexyl)-acetamide
CID 655303
N-(4-Fluoro-phenyl)-2-[4-(5-methyl-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 1469735

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553285) is 1-[2-amino-5-(4-methylpiperazin-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-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is CN1CCN(C(=O)CCC(N)C(=O)N2CC(C(F)(F)F)CC2C(=O)NCc2ccc3c(c2)nnn3C)CC1.
What is the InChIKey of 1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is SNQLFKXMIVGIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N8O3/c1-32-7-9-34(10-8-32)21(36)6-4-17(28)23(38)35-14-16(24(25,26)27)12-20(35)22(37)29-13-15-3-5-19-18(11-15)30-31-33(19)2/h3,5,11,16-17,20H,4,6-10,12-14,28H2,1-2H3,(H,29,37).
What are the key properties of 1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[2-amino-5-(4-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 538.58 g/mol, XLogP of 0.25, 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-methylpiperazin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).