(3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C14H17F3N2O2S — CID 96525181

IUPAC(3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H17F3N2O2S/c1-22-11-4-2-10(3-5-11)8-18-12(20)19-7-6-13(21,9-19)14(15,16)17/h2-5,21H,6-9H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyWADJUZASFAEBIX-ZDUSSCGKSA-N
MW334.36 g/mol
LogP2.62
Rot. Bonds3

About (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 96525181) has the molecular formula C14H17F3N2O2S and a molecular weight of 334.36 g/mol. Its IUPAC name is (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID96525181
Molecular FormulaC14H17F3N2O2S
Molecular Weight334.36 g/mol
Exact Mass334.10
IUPAC Name(3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCSc1ccc(CNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C14H17F3N2O2S/c1-22-11-4-2-10(3-5-11)8-18-12(20)19-7-6-13(21,9-19)14(15,16)17/h2-5,21H,6-9H2,1H3,(H,18,20)/t13-/m0/s1
InChIKeyWADJUZASFAEBIX-ZDUSSCGKSA-N
XLogP2.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 96525181) is (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CSc1ccc(CNC(=O)N2CC[C@@](O)(C(F)(F)F)C2)cc1.
What is the InChIKey of (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is WADJUZASFAEBIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17F3N2O2S/c1-22-11-4-2-10(3-5-11)8-18-12(20)19-7-6-13(21,9-19)14(15,16)17/h2-5,21H,6-9H2,1H3,(H,18,20)/t13-/m0/s1.
What are the key properties of (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 334.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-N-[(4-methylsulfanylphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 96525181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).