1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride

C9H13ClF3N3OS — CID 120900964

IUPAC1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride
SMILESCl.Nc1ncc(CN2CCC(O)(C(F)(F)F)C2)s1
InChIInChI=1S/C9H12F3N3OS.ClH/c10-9(11,12)8(16)1-2-15(5-8)4-6-3-14-7(13)17-6;/h3,16H,1-2,4-5H2,(H2,13,14);1H
InChIKeyYITUMJWHZCRAJC-UHFFFAOYSA-N
MW303.74 g/mol
LogP1.65
Rot. Bonds2

About 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride

1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride (PubChem CID 120900964) has the molecular formula C9H13ClF3N3OS and a molecular weight of 303.74 g/mol. Its IUPAC name is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride
PubChem CID120900964
Molecular FormulaC9H13ClF3N3OS
Molecular Weight303.74 g/mol
Exact Mass303.04
IUPAC Name1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride
SMILESCl.Nc1ncc(CN2CCC(O)(C(F)(F)F)C2)s1
InChIInChI=1S/C9H12F3N3OS.ClH/c10-9(11,12)8(16)1-2-15(5-8)4-6-3-14-7(13)17-6;/h3,16H,1-2,4-5H2,(H2,13,14);1H
InChIKeyYITUMJWHZCRAJC-UHFFFAOYSA-N
XLogP1.65
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride (CID 120900964) is 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride is Cl.Nc1ncc(CN2CCC(O)(C(F)(F)F)C2)s1.
What is the InChIKey of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride?
The InChIKey is YITUMJWHZCRAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3OS.ClH/c10-9(11,12)8(16)1-2-15(5-8)4-6-3-14-7(13)17-6;/h3,16H,1-2,4-5H2,(H2,13,14);1H.
What are the key properties of 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride?
1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride has a molecular weight of 303.74 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120900964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).