(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride

C12H18ClF3N2OS2 — CID 162132491

IUPAC(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride
SMILESC[C@@H]1NCC[C@@H]1C(=O)Nc1cc(F)c(F)c(F)c1.Cl.S.S
InChIInChI=1S/C12H13F3N2O.ClH.2H2S/c1-6-8(2-3-16-6)12(18)17-7-4-9(13)11(15)10(14)5-7;;;/h4-6,8,16H,2-3H2,1H3,(H,17,18);1H;2*1H2/t6-,8-;;;/m0.../s1
InChIKeyMMDARHHYOGVSPP-VXIRAHSWSA-N
MW362.87 g/mol
LogP2.69
Rot. Bonds2

About (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride

(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride (PubChem CID 162132491) has the molecular formula C12H18ClF3N2OS2 and a molecular weight of 362.87 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride
PubChem CID162132491
Molecular FormulaC12H18ClF3N2OS2
Molecular Weight362.87 g/mol
Exact Mass362.05
IUPAC Name(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride
SMILESC[C@@H]1NCC[C@@H]1C(=O)Nc1cc(F)c(F)c(F)c1.Cl.S.S
InChIInChI=1S/C12H13F3N2O.ClH.2H2S/c1-6-8(2-3-16-6)12(18)17-7-4-9(13)11(15)10(14)5-7;;;/h4-6,8,16H,2-3H2,1H3,(H,17,18);1H;2*1H2/t6-,8-;;;/m0.../s1
InChIKeyMMDARHHYOGVSPP-VXIRAHSWSA-N
XLogP2.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.87
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-N-(3,4-difluorophenyl)-2-methylpyrrolidine-3-carboxamide;hydrochloride
CID 163269820
N-(4-fluorophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382751
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388149
2-methyl-N-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 79382752
N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79378855
N-[4-(carbamoylamino)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388750
N-(4-bromophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79382667
2-methyl-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 79383303
(2R)-N-(3,4,5-trifluorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119707989
N-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxamide
CID 55119315
N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119708015
2-methyl-N-[4-(2-methylpropanoylamino)phenyl]pyrrolidine-3-carboxamide
CID 79378348

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride?
The IUPAC name of (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride (CID 162132491) is (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride.
What is the SMILES notation for (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride?
The canonical SMILES for (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride is C[C@@H]1NCC[C@@H]1C(=O)Nc1cc(F)c(F)c(F)c1.Cl.S.S.
What is the InChIKey of (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride?
The InChIKey is MMDARHHYOGVSPP-VXIRAHSWSA-N. The full InChI is InChI=1S/C12H13F3N2O.ClH.2H2S/c1-6-8(2-3-16-6)12(18)17-7-4-9(13)11(15)10(14)5-7;;;/h4-6,8,16H,2-3H2,1H3,(H,17,18);1H;2*1H2/t6-,8-;;;/m0.../s1.
What are the key properties of (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride?
(2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride has a molecular weight of 362.87 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;sulfane;hydrochloride is sourced from PubChem (CID 162132491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).