5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

C12H14ClF3N2O4S — CID 131728408

IUPAC5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CNC[C@H]1O)c1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN2O2S.C2HF3O2/c11-9-2-1-8(16-9)10(15)13-4-6-3-12-5-7(6)14;3-2(4,5)1(6)7/h1-2,6-7,12,14H,3-5H2,(H,13,15);(H,6,7)/t6-,7+;/m0./s1
InChIKeyVQGNXMNMHXXYJK-UOERWJHTSA-N
MW374.77 g/mol
LogP1.34
Rot. Bonds3

About 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid

5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 131728408) has the molecular formula C12H14ClF3N2O4S and a molecular weight of 374.77 g/mol. Its IUPAC name is 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID131728408
Molecular FormulaC12H14ClF3N2O4S
Molecular Weight374.77 g/mol
Exact Mass374.03
IUPAC Name5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@@H]1CNC[C@H]1O)c1ccc(Cl)s1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13ClN2O2S.C2HF3O2/c11-9-2-1-8(16-9)10(15)13-4-6-3-12-5-7(6)14;3-2(4,5)1(6)7/h1-2,6-7,12,14H,3-5H2,(H,13,15);(H,6,7)/t6-,7+;/m0./s1
InChIKeyVQGNXMNMHXXYJK-UOERWJHTSA-N
XLogP1.34
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.77
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 131728408) is 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@@H]1CNC[C@H]1O)c1ccc(Cl)s1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VQGNXMNMHXXYJK-UOERWJHTSA-N. The full InChI is InChI=1S/C10H13ClN2O2S.C2HF3O2/c11-9-2-1-8(16-9)10(15)13-4-6-3-12-5-7(6)14;3-2(4,5)1(6)7/h1-2,6-7,12,14H,3-5H2,(H,13,15);(H,6,7)/t6-,7+;/m0./s1.
What are the key properties of 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid?
5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 374.77 g/mol, XLogP of 1.34, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3S,4S)-4-hydroxypyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131728408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).