N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide

C12H16F3N3O — CID 91180816

IUPACN-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESO=C(NCCN1CCCC1)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-8-16-7-9(10)11(19)17-3-6-18-4-1-2-5-18/h7-8,16H,1-6H2,(H,17,19)
InChIKeyAPHMCGYHTDAFCW-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.86
Rot. Bonds4

About N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide

N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (PubChem CID 91180816) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
PubChem CID91180816
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide
SMILESO=C(NCCN1CCCC1)c1c[nH]cc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-8-16-7-9(10)11(19)17-3-6-18-4-1-2-5-18/h7-8,16H,1-6H2,(H,17,19)
InChIKeyAPHMCGYHTDAFCW-UHFFFAOYSA-N
XLogP1.86
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide (CID 91180816) is N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is O=C(NCCN1CCCC1)c1c[nH]cc1C(F)(F)F.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
The InChIKey is APHMCGYHTDAFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)10-8-16-7-9(10)11(19)17-3-6-18-4-1-2-5-18/h7-8,16H,1-6H2,(H,17,19).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide?
N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide has a molecular weight of 275.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 91180816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).