5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane

C18H30F3N3O5 — CID 143553233

IUPAC5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane
SMILESC.CCN(CC)CCNC(=O)Cc1cc(C(F)(F)F)c(C(=O)O)[nH]1.CCOC=O
InChIInChI=1S/C14H20F3N3O3.C3H6O2.CH4/c1-3-20(4-2)6-5-18-11(21)8-9-7-10(14(15,16)17)12(19-9)13(22)23;1-2-5-3-4;/h7,19H,3-6,8H2,1-2H3,(H,18,21)(H,22,23);3H,2H2,1H3;1H4
InChIKeyYFAXYNMQZMLAKG-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.55
Rot. Bonds10

About 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane

5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane (PubChem CID 143553233) has the molecular formula C18H30F3N3O5 and a molecular weight of 425.45 g/mol. Its IUPAC name is 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane.

Molecular Properties

Compound Name5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane
PubChem CID143553233
Molecular FormulaC18H30F3N3O5
Molecular Weight425.45 g/mol
Exact Mass425.21
IUPAC Name5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane
SMILESC.CCN(CC)CCNC(=O)Cc1cc(C(F)(F)F)c(C(=O)O)[nH]1.CCOC=O
InChIInChI=1S/C14H20F3N3O3.C3H6O2.CH4/c1-3-20(4-2)6-5-18-11(21)8-9-7-10(14(15,16)17)12(19-9)13(22)23;1-2-5-3-4;/h7,19H,3-6,8H2,1-2H3,(H,18,21)(H,22,23);3H,2H2,1H3;1H4
InChIKeyYFAXYNMQZMLAKG-UHFFFAOYSA-N
XLogP2.55
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane?
The IUPAC name of 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane (CID 143553233) is 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane.
What is the SMILES notation for 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane?
The canonical SMILES for 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane is C.CCN(CC)CCNC(=O)Cc1cc(C(F)(F)F)c(C(=O)O)[nH]1.CCOC=O.
What is the InChIKey of 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane?
The InChIKey is YFAXYNMQZMLAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3.C3H6O2.CH4/c1-3-20(4-2)6-5-18-11(21)8-9-7-10(14(15,16)17)12(19-9)13(22)23;1-2-5-3-4;/h7,19H,3-6,8H2,1-2H3,(H,18,21)(H,22,23);3H,2H2,1H3;1H4.
What are the key properties of 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane?
5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane has a molecular weight of 425.45 g/mol, XLogP of 2.55, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(trifluoromethyl)-1H-pyrrole-2-carboxylic acid;ethyl formate;methane is sourced from PubChem (CID 143553233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).