N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide

C14H17F3N2O3S — CID 124726006

IUPACN-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CC[C@@H](C(F)(F)F)[C@@H]2CO)s1
InChIInChI=1S/C14H17F3N2O3S/c1-8(21)18-6-9-2-3-12(23-9)13(22)19-5-4-10(11(19)7-20)14(15,16)17/h2-3,10-11,20H,4-7H2,1H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyBPFIZUZIXFPBRD-MNOVXSKESA-N
MW350.36 g/mol
LogP1.77
Rot. Bonds4

About N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide

N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide (PubChem CID 124726006) has the molecular formula C14H17F3N2O3S and a molecular weight of 350.36 g/mol. Its IUPAC name is N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide
PubChem CID124726006
Molecular FormulaC14H17F3N2O3S
Molecular Weight350.36 g/mol
Exact Mass350.09
IUPAC NameN-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(C(=O)N2CC[C@@H](C(F)(F)F)[C@@H]2CO)s1
InChIInChI=1S/C14H17F3N2O3S/c1-8(21)18-6-9-2-3-12(23-9)13(22)19-5-4-10(11(19)7-20)14(15,16)17/h2-3,10-11,20H,4-7H2,1H3,(H,18,21)/t10-,11+/m1/s1
InChIKeyBPFIZUZIXFPBRD-MNOVXSKESA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide (CID 124726006) is N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide is CC(=O)NCc1ccc(C(=O)N2CC[C@@H](C(F)(F)F)[C@@H]2CO)s1.
What is the InChIKey of N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide?
The InChIKey is BPFIZUZIXFPBRD-MNOVXSKESA-N. The full InChI is InChI=1S/C14H17F3N2O3S/c1-8(21)18-6-9-2-3-12(23-9)13(22)19-5-4-10(11(19)7-20)14(15,16)17/h2-3,10-11,20H,4-7H2,1H3,(H,18,21)/t10-,11+/m1/s1.
What are the key properties of N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide?
N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide has a molecular weight of 350.36 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(2R,3R)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 124726006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).