4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid

C21H25F3N4O4 — CID 141212152

IUPAC4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2cc3cc(OC4CCN(CC(F)(F)F)CC4)ccc3[nH]2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)13-26-5-3-15(4-6-26)32-16-1-2-17-14(11-16)12-18(25-17)19(29)27-7-9-28(10-8-27)20(30)31/h1-2,11-12,15,25H,3-10,13H2,(H,30,31)
InChIKeyJPWMRKOAUWZCMQ-UHFFFAOYSA-N
MW454.45 g/mol
LogP3.01
Rot. Bonds4

About 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid

4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid (PubChem CID 141212152) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid
PubChem CID141212152
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2cc3cc(OC4CCN(CC(F)(F)F)CC4)ccc3[nH]2)CC1
InChIInChI=1S/C21H25F3N4O4/c22-21(23,24)13-26-5-3-15(4-6-26)32-16-1-2-17-14(11-16)12-18(25-17)19(29)27-7-9-28(10-8-27)20(30)31/h1-2,11-12,15,25H,3-10,13H2,(H,30,31)
InChIKeyJPWMRKOAUWZCMQ-UHFFFAOYSA-N
XLogP3.01
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(4-propan-2-ylpiperazin-1-yl)-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]methanone
CID 69284738
(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 122421163
(4-propan-2-ylpiperazin-1-yl)-[5-(1-propan-2-ylpyrrolidin-3-yl)oxy-1H-indol-2-yl]methanone
CID 69283170
1-[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indole-2-carbonyl]piperidine-4-carboxamide
CID 69283945
[5-(1-propan-2-ylpiperidin-4-yl)oxy-1H-indol-2-yl]-[2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 69282977
morpholin-4-yl-[5-[(3S)-pyrrolidin-3-yl]oxy-1H-indol-2-yl]methanone
CID 69282983
4-naphthalen-2-yloxypiperidine-1-carboxylic acid
CID 18423340
(3,5-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013228
1H-indol-2-yl-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 141331067
[4-(4-chlorophenoxy)piperidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
CID 67170444
(5-fluoro-1H-indol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581642
(5-methoxy-1H-indol-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 67867873

Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid (CID 141212152) is 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2cc3cc(OC4CCN(CC(F)(F)F)CC4)ccc3[nH]2)CC1.
What is the InChIKey of 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is JPWMRKOAUWZCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c22-21(23,24)13-26-5-3-15(4-6-26)32-16-1-2-17-14(11-16)12-18(25-17)19(29)27-7-9-28(10-8-27)20(30)31/h1-2,11-12,15,25H,3-10,13H2,(H,30,31).
What are the key properties of 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid?
4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 454.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]oxy-1H-indole-2-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 141212152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).