N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

C24H23F5N4O2 — CID 46833072

IUPACN-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC(F)(F)C1
InChIInChI=1S/C24H23F5N4O2/c1-32-20(7-9-30-32)19-14-18(31-22(34)16-3-2-4-17(13-16)24(27,28)29)5-6-21(19)35-12-11-33-10-8-23(25,26)15-33/h2-7,9,13-14H,8,10-12,15H2,1H3,(H,31,34)
InChIKeyUTGILOVPWVPYDC-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.08
Rot. Bonds7

About N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide

N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46833072) has the molecular formula C24H23F5N4O2 and a molecular weight of 494.46 g/mol. Its IUPAC name is N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46833072
Molecular FormulaC24H23F5N4O2
Molecular Weight494.46 g/mol
Exact Mass494.17
IUPAC NameN-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC(F)(F)C1
InChIInChI=1S/C24H23F5N4O2/c1-32-20(7-9-30-32)19-14-18(31-22(34)16-3-2-4-17(13-16)24(27,28)29)5-6-21(19)35-12-11-33-10-8-23(25,26)15-33/h2-7,9,13-14H,8,10-12,15H2,1H3,(H,31,34)
InChIKeyUTGILOVPWVPYDC-UHFFFAOYSA-N
XLogP5.08
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide (CID 46833072) is N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCC(F)(F)C1.
What is the InChIKey of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UTGILOVPWVPYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O2/c1-32-20(7-9-30-32)19-14-18(31-22(34)16-3-2-4-17(13-16)24(27,28)29)5-6-21(19)35-12-11-33-10-8-23(25,26)15-33/h2-7,9,13-14H,8,10-12,15H2,1H3,(H,31,34).
What are the key properties of N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide?
N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 494.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46833072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).