(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride

C15H22Cl2F3N3 — CID 154899351

IUPAC(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride
SMILESCN(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)C[C@@H]1C1CC1.Cl.Cl
InChIInChI=1S/C15H20F3N3.2ClH/c1-20(2)13-9-21(8-12(13)10-3-4-10)14-7-11(5-6-19-14)15(16,17)18;;/h5-7,10,12-13H,3-4,8-9H2,1-2H3;2*1H/t12-,13+;;/m1../s1
InChIKeyDAQRHUVZHTYMRD-VAALMUBNSA-N
MW372.26 g/mol
LogP3.72
Rot. Bonds3

About (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride

(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride (PubChem CID 154899351) has the molecular formula C15H22Cl2F3N3 and a molecular weight of 372.26 g/mol. Its IUPAC name is (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride
PubChem CID154899351
Molecular FormulaC15H22Cl2F3N3
Molecular Weight372.26 g/mol
Exact Mass371.11
IUPAC Name(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride
SMILESCN(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)C[C@@H]1C1CC1.Cl.Cl
InChIInChI=1S/C15H20F3N3.2ClH/c1-20(2)13-9-21(8-12(13)10-3-4-10)14-7-11(5-6-19-14)15(16,17)18;;/h5-7,10,12-13H,3-4,8-9H2,1-2H3;2*1H/t12-,13+;;/m1../s1
InChIKeyDAQRHUVZHTYMRD-VAALMUBNSA-N
XLogP3.72
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride?
The IUPAC name of (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride (CID 154899351) is (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride is CN(C)[C@H]1CN(c2cc(C(F)(F)F)ccn2)C[C@@H]1C1CC1.Cl.Cl.
What is the InChIKey of (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride?
The InChIKey is DAQRHUVZHTYMRD-VAALMUBNSA-N. The full InChI is InChI=1S/C15H20F3N3.2ClH/c1-20(2)13-9-21(8-12(13)10-3-4-10)14-7-11(5-6-19-14)15(16,17)18;;/h5-7,10,12-13H,3-4,8-9H2,1-2H3;2*1H/t12-,13+;;/m1../s1.
What are the key properties of (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride?
(3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride has a molecular weight of 372.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclopropyl-N,N-dimethyl-1-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 154899351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).