N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C13H17F3N2O3 — CID 114609725

IUPACN-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESO=C(NCC1(O)CCOCC1)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)9-18-5-1-2-10(18)11(19)17-8-12(20)3-6-21-7-4-12/h1-2,5,20H,3-4,6-9H2,(H,17,19)
InChIKeyZJXQJBDZFJJERP-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.32
Rot. Bonds4

About N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 114609725) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID114609725
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC NameN-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESO=C(NCC1(O)CCOCC1)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c14-13(15,16)9-18-5-1-2-10(18)11(19)17-8-12(20)3-6-21-7-4-12/h1-2,5,20H,3-4,6-9H2,(H,17,19)
InChIKeyZJXQJBDZFJJERP-UHFFFAOYSA-N
XLogP1.32
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxyoxan-4-yl)methyl]-1-(2-methoxyethyl)pyrrole-2-carboxamide
CID 114609728
1-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 114608649
2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608949
N-[(4-hydroxyoxan-4-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
CID 79039361
N-(4-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114696598
N-[(4-hydroxyoxan-4-yl)methyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115664962
4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide
CID 81134641
N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609214
N-(3-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609800
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-1-propylpyrrole-2-carboxamide
CID 65119021
N-(pyrrolidin-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114610544
N-[(4-hydroxyoxan-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 111486161

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 114609725) is N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is O=C(NCC1(O)CCOCC1)c1cccn1CC(F)(F)F.
What is the InChIKey of N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is ZJXQJBDZFJJERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c14-13(15,16)9-18-5-1-2-10(18)11(19)17-8-12(20)3-6-21-7-4-12/h1-2,5,20H,3-4,6-9H2,(H,17,19).
What are the key properties of N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 306.28 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114609725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).