N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H20F3N3OS — CID 106325153

IUPACN-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCN1CCSCC1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3N3OS/c13-12(14,15)11(1-2-16-9-11)10(19)17-3-4-18-5-7-20-8-6-18/h16H,1-9H2,(H,17,19)
InChIKeyRTDINAAOABOBPI-UHFFFAOYSA-N
MW311.37 g/mol
LogP0.69
Rot. Bonds4

About N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 106325153) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID106325153
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC NameN-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NCCN1CCSCC1)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3N3OS/c13-12(14,15)11(1-2-16-9-11)10(19)17-3-4-18-5-7-20-8-6-18/h16H,1-9H2,(H,17,19)
InChIKeyRTDINAAOABOBPI-UHFFFAOYSA-N
XLogP0.69
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 106325153) is N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NCCN1CCSCC1)C1(C(F)(F)F)CCNC1.
What is the InChIKey of N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is RTDINAAOABOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c13-12(14,15)11(1-2-16-9-11)10(19)17-3-4-18-5-7-20-8-6-18/h16H,1-9H2,(H,17,19).
What are the key properties of N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-thiomorpholin-4-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 106325153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).