4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide

C12H18F3N3O2 — CID 61109060

IUPAC4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cc(N)c[nH]1
InChIInChI=1S/C12H18F3N3O2/c1-2-20-5-3-4-18(8-12(13,14)15)11(19)10-6-9(16)7-17-10/h6-7,17H,2-5,8,16H2,1H3
InChIKeyNTJVRSSTMYRZSX-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.03
Rot. Bonds7

About 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide

4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide (PubChem CID 61109060) has the molecular formula C12H18F3N3O2 and a molecular weight of 293.29 g/mol. Its IUPAC name is 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
PubChem CID61109060
Molecular FormulaC12H18F3N3O2
Molecular Weight293.29 g/mol
Exact Mass293.14
IUPAC Name4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide
SMILESCCOCCCN(CC(F)(F)F)C(=O)c1cc(N)c[nH]1
InChIInChI=1S/C12H18F3N3O2/c1-2-20-5-3-4-18(8-12(13,14)15)11(19)10-6-9(16)7-17-10/h6-7,17H,2-5,8,16H2,1H3
InChIKeyNTJVRSSTMYRZSX-UHFFFAOYSA-N
XLogP2.03
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Anthelvencin A
CID 202542
N-methyl-N-(prop-2-yn-1-yl)-1H-pyrrole-2-carboxamide
CID 11008237
(2S)-3-methyl-N-[(2S)-4-methyl-1-oxopentan-2-yl]-2-(1H-pyrrol-2-ylformamido)butanamide
CID 25093407
1H-Pyrrole-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10878782
Kikumycin B
CID 135618191
4-(2-bromoprop-2-enoylamino)-N-(2-cyanoethyl)-1-methylpyrrole-2-carboxamide
CID 44282634
4-amino-N-[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-1-methyl-pyrrole-2-carboxamide
CID 150477
Kikumycin A
CID 135616733
N,N-dimethyl-1H-pyrrole-2-carboxamide
CID 11073495
Dihydrokikumycin B
CID 193835
(4R)-(-)-Dihydrokikumycin B
CID 361491
(4R)-(-)-Anthelvencin A
CID 361495

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide (CID 61109060) is 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide is CCOCCCN(CC(F)(F)F)C(=O)c1cc(N)c[nH]1.
What is the InChIKey of 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
The InChIKey is NTJVRSSTMYRZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2/c1-2-20-5-3-4-18(8-12(13,14)15)11(19)10-6-9(16)7-17-10/h6-7,17H,2-5,8,16H2,1H3.
What are the key properties of 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide?
4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide has a molecular weight of 293.29 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-ethoxypropyl)-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 61109060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).