1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine

C16H20F6N2 — CID 132967020

IUPAC1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1CC[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1C
InChIInChI=1S/C16H20F6N2/c1-23(2)9-13-4-5-14(24(13)3)10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h6-8,13-14H,4-5,9H2,1-3H3/t13-,14+/m0/s1
InChIKeyGCKLUSLADJXUEB-UONOGXRCSA-N
MW354.34 g/mol
LogP4.42
Rot. Bonds3

About 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine

1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine (PubChem CID 132967020) has the molecular formula C16H20F6N2 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine
PubChem CID132967020
Molecular FormulaC16H20F6N2
Molecular Weight354.34 g/mol
Exact Mass354.15
IUPAC Name1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1CC[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1C
InChIInChI=1S/C16H20F6N2/c1-23(2)9-13-4-5-14(24(13)3)10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h6-8,13-14H,4-5,9H2,1-3H3/t13-,14+/m0/s1
InChIKeyGCKLUSLADJXUEB-UONOGXRCSA-N
XLogP4.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine (CID 132967020) is 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1CC[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)N1C.
What is the InChIKey of 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is GCKLUSLADJXUEB-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20F6N2/c1-23(2)9-13-4-5-14(24(13)3)10-6-11(15(17,18)19)8-12(7-10)16(20,21)22/h6-8,13-14H,4-5,9H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine?
1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 354.34 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrrolidin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 132967020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).