N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide

C27H22F3N3O2 — CID 11091993

IUPACN,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide
SMILESCN(C)C(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C27H22F3N3O2/c1-32(2)25(34)14-20-16-33(22-8-5-7-21(15-22)27(28,29)30)31-26(20)18-10-11-24-19(13-18)12-17-6-3-4-9-23(17)35-24/h3-11,13,15-16H,12,14H2,1-2H3
InChIKeyGWTXEIFTRNLJFZ-UHFFFAOYSA-N
MW477.49 g/mol
LogP5.89
Rot. Bonds4

About N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide

N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide (PubChem CID 11091993) has the molecular formula C27H22F3N3O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide
PubChem CID11091993
Molecular FormulaC27H22F3N3O2
Molecular Weight477.49 g/mol
Exact Mass477.17
IUPAC NameN,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide
SMILESCN(C)C(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(c1)Cc1ccccc1O2
InChIInChI=1S/C27H22F3N3O2/c1-32(2)25(34)14-20-16-33(22-8-5-7-21(15-22)27(28,29)30)31-26(20)18-10-11-24-19(13-18)12-17-6-3-4-9-23(17)35-24/h3-11,13,15-16H,12,14H2,1-2H3
InChIKeyGWTXEIFTRNLJFZ-UHFFFAOYSA-N
XLogP5.89
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide (CID 11091993) is N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide is CN(C)C(=O)Cc1cn(-c2cccc(C(F)(F)F)c2)nc1-c1ccc2c(c1)Cc1ccccc1O2.
What is the InChIKey of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide?
The InChIKey is GWTXEIFTRNLJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O2/c1-32(2)25(34)14-20-16-33(22-8-5-7-21(15-22)27(28,29)30)31-26(20)18-10-11-24-19(13-18)12-17-6-3-4-9-23(17)35-24/h3-11,13,15-16H,12,14H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide?
N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide has a molecular weight of 477.49 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-[3-(trifluoromethyl)phenyl]-3-(9H-xanthen-2-yl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 11091993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).