5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide

C11H12ClF3N2OS — CID 141159486

IUPAC5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1CNC[C@H]1C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF3N2OS/c12-9-2-1-8(19-9)10(18)17-4-6-3-16-5-7(6)11(13,14)15/h1-2,6-7,16H,3-5H2,(H,17,18)/t6-,7-/m1/s1
InChIKeyUCMNFBYHPGLENN-RNFRBKRXSA-N
MW312.74 g/mol
LogP2.53
Rot. Bonds3

About 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide

5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 141159486) has the molecular formula C11H12ClF3N2OS and a molecular weight of 312.74 g/mol. Its IUPAC name is 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
PubChem CID141159486
Molecular FormulaC11H12ClF3N2OS
Molecular Weight312.74 g/mol
Exact Mass312.03
IUPAC Name5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1CNC[C@H]1C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C11H12ClF3N2OS/c12-9-2-1-8(19-9)10(18)17-4-6-3-16-5-7(6)11(13,14)15/h1-2,6-7,16H,3-5H2,(H,17,18)/t6-,7-/m1/s1
InChIKeyUCMNFBYHPGLENN-RNFRBKRXSA-N
XLogP2.53
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide (CID 141159486) is 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is O=C(NC[C@H]1CNC[C@H]1C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is UCMNFBYHPGLENN-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H12ClF3N2OS/c12-9-2-1-8(19-9)10(18)17-4-6-3-16-5-7(6)11(13,14)15/h1-2,6-7,16H,3-5H2,(H,17,18)/t6-,7-/m1/s1.
What are the key properties of 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide?
5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 312.74 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[(3R,4S)-4-(trifluoromethyl)pyrrolidin-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 141159486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).