2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide

C29H26ClF3N4O2 — CID 71094512

IUPAC2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide
SMILESCc1c(CCNC(=O)COc2cc(C(F)(F)F)nn2C2CC=CC=C2Cl)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C29H26ClF3N4O2/c1-19-21(22-11-5-7-13-24(22)36(19)20-9-3-2-4-10-20)15-16-34-27(38)18-39-28-17-26(29(31,32)33)35-37(28)25-14-8-6-12-23(25)30/h2-13,17,25H,14-16,18H2,1H3,(H,34,38)
InChIKeyYIIDFNLTVAHAIP-UHFFFAOYSA-N
MW555.00 g/mol
LogP6.52
Rot. Bonds8

About 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide

2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide (PubChem CID 71094512) has the molecular formula C29H26ClF3N4O2 and a molecular weight of 555.00 g/mol. Its IUPAC name is 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide
PubChem CID71094512
Molecular FormulaC29H26ClF3N4O2
Molecular Weight555.00 g/mol
Exact Mass554.17
IUPAC Name2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide
SMILESCc1c(CCNC(=O)COc2cc(C(F)(F)F)nn2C2CC=CC=C2Cl)c2ccccc2n1-c1ccccc1
InChIInChI=1S/C29H26ClF3N4O2/c1-19-21(22-11-5-7-13-24(22)36(19)20-9-3-2-4-10-20)15-16-34-27(38)18-39-28-17-26(29(31,32)33)35-37(28)25-14-8-6-12-23(25)30/h2-13,17,25H,14-16,18H2,1H3,(H,34,38)
InChIKeyYIIDFNLTVAHAIP-UHFFFAOYSA-N
XLogP6.52
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.00
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide?
The IUPAC name of 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide (CID 71094512) is 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide is Cc1c(CCNC(=O)COc2cc(C(F)(F)F)nn2C2CC=CC=C2Cl)c2ccccc2n1-c1ccccc1.
What is the InChIKey of 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide?
The InChIKey is YIIDFNLTVAHAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N4O2/c1-19-21(22-11-5-7-13-24(22)36(19)20-9-3-2-4-10-20)15-16-34-27(38)18-39-28-17-26(29(31,32)33)35-37(28)25-14-8-6-12-23(25)30/h2-13,17,25H,14-16,18H2,1H3,(H,34,38).
What are the key properties of 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide?
2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide has a molecular weight of 555.00 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[2-(2-methyl-1-phenylindol-3-yl)ethyl]acetamide is sourced from PubChem (CID 71094512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).