(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C14H21F3N4OS — CID 124855773

IUPAC(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)s1
InChIInChI=1S/C14H21F3N4OS/c1-12(2,3)9-19-20-10(23-9)18-11(22)21-7-6-8(13(21,4)5)14(15,16)17/h8H,6-7H2,1-5H3,(H,18,20,22)/t8-/m0/s1
InChIKeyZOAWDPRYHLYVKY-QMMMGPOBSA-N
MW350.41 g/mol
LogP4.03
Rot. Bonds1

About (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 124855773) has the molecular formula C14H21F3N4OS and a molecular weight of 350.41 g/mol. Its IUPAC name is (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID124855773
Molecular FormulaC14H21F3N4OS
Molecular Weight350.41 g/mol
Exact Mass350.14
IUPAC Name(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)s1
InChIInChI=1S/C14H21F3N4OS/c1-12(2,3)9-19-20-10(23-9)18-11(22)21-7-6-8(13(21,4)5)14(15,16)17/h8H,6-7H2,1-5H3,(H,18,20,22)/t8-/m0/s1
InChIKeyZOAWDPRYHLYVKY-QMMMGPOBSA-N
XLogP4.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 124855773) is (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CC(C)(C)c1nnc(NC(=O)N2CC[C@H](C(F)(F)F)C2(C)C)s1.
What is the InChIKey of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZOAWDPRYHLYVKY-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H21F3N4OS/c1-12(2,3)9-19-20-10(23-9)18-11(22)21-7-6-8(13(21,4)5)14(15,16)17/h8H,6-7H2,1-5H3,(H,18,20,22)/t8-/m0/s1.
What are the key properties of (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 350.41 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124855773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).