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

C25H34F3N7O3 — CID 139553276

IUPAC1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC1CCCCN1C(=O)CC[C@H](N)C(=O)N1CC(C(F)(F)F)CC1C(=O)NCc1ccc2c(c1)nnn2C
InChIInChI=1S/C25H34F3N7O3/c1-15-5-3-4-10-34(15)22(36)9-7-18(29)24(38)35-14-17(25(26,27)28)12-21(35)23(37)30-13-16-6-8-20-19(11-16)31-32-33(20)2/h6,8,11,15,17-18,21H,3-5,7,9-10,12-14,29H2,1-2H3,(H,30,37)/t15?,17?,18-,21?/m0/s1
InChIKeyGHXBHQACPNHKEV-OQJMJKGKSA-N
MW537.59 g/mol
LogP1.87
Rot. Bonds7

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

1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 139553276) has the molecular formula C25H34F3N7O3 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID139553276
Molecular FormulaC25H34F3N7O3
Molecular Weight537.59 g/mol
Exact Mass537.27
IUPAC Name1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESCC1CCCCN1C(=O)CC[C@H](N)C(=O)N1CC(C(F)(F)F)CC1C(=O)NCc1ccc2c(c1)nnn2C
InChIInChI=1S/C25H34F3N7O3/c1-15-5-3-4-10-34(15)22(36)9-7-18(29)24(38)35-14-17(25(26,27)28)12-21(35)23(37)30-13-16-6-8-20-19(11-16)31-32-33(20)2/h6,8,11,15,17-18,21H,3-5,7,9-10,12-14,29H2,1-2H3,(H,30,37)/t15?,17?,18-,21?/m0/s1
InChIKeyGHXBHQACPNHKEV-OQJMJKGKSA-N
XLogP1.87
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-Methyl-benzotriazol-1-yl)-piperidin-1-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 645965
2-[4-(5-Fluoro-benzotriazol-1-yl)-piperidin-1-yl]-N-(4-methyl-cyclohexyl)-acetamide
CID 655303

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 139553276) is 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is CC1CCCCN1C(=O)CC[C@H](N)C(=O)N1CC(C(F)(F)F)CC1C(=O)NCc1ccc2c(c1)nnn2C.
What is the InChIKey of 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is GHXBHQACPNHKEV-OQJMJKGKSA-N. The full InChI is InChI=1S/C25H34F3N7O3/c1-15-5-3-4-10-34(15)22(36)9-7-18(29)24(38)35-14-17(25(26,27)28)12-21(35)23(37)30-13-16-6-8-20-19(11-16)31-32-33(20)2/h6,8,11,15,17-18,21H,3-5,7,9-10,12-14,29H2,1-2H3,(H,30,37)/t15?,17?,18-,21?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 537.59 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-5-(2-methylpiperidin-1-yl)-5-oxopentanoyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 139553276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).