1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide

C25H26F3N5O3 — CID 66928637

IUPAC1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1C(N)=O
InChIInChI=1S/C25H26F3N5O3/c1-32-20(9-10-30-32)19-15-18(31-24(35)16-4-2-5-17(14-16)25(26,27)28)7-8-22(19)36-13-12-33-11-3-6-21(33)23(29)34/h2,4-5,7-10,14-15,21H,3,6,11-13H2,1H3,(H2,29,34)(H,31,35)
InChIKeyJMMNZZULPPRSAF-UHFFFAOYSA-N
MW501.51 g/mol
LogP3.69
Rot. Bonds8

About 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide

1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide (PubChem CID 66928637) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
PubChem CID66928637
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide
SMILESCn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1C(N)=O
InChIInChI=1S/C25H26F3N5O3/c1-32-20(9-10-30-32)19-15-18(31-24(35)16-4-2-5-17(14-16)25(26,27)28)7-8-22(19)36-13-12-33-11-3-6-21(33)23(29)34/h2,4-5,7-10,14-15,21H,3,6,11-13H2,1H3,(H2,29,34)(H,31,35)
InChIKeyJMMNZZULPPRSAF-UHFFFAOYSA-N
XLogP3.69
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide (CID 66928637) is 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide is Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCCN1CCCC1C(N)=O.
What is the InChIKey of 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JMMNZZULPPRSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-32-20(9-10-30-32)19-15-18(31-24(35)16-4-2-5-17(14-16)25(26,27)28)7-8-22(19)36-13-12-33-11-3-6-21(33)23(29)34/h2,4-5,7-10,14-15,21H,3,6,11-13H2,1H3,(H2,29,34)(H,31,35).
What are the key properties of 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide?
1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methylpyrazol-3-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66928637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).