(3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine

C21H21F3N2O — CID 143813368

IUPAC(3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1OCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)18-10-8-16(9-11-18)7-4-12-27-20-15-26(14-19(20)25)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,12-15,25H2/t19-,20-/m1/s1
InChIKeyUPDCDDYDQOQIAM-WOJBJXKFSA-N
MW374.41 g/mol
LogP3.29
Rot. Bonds4

About (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine

(3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine (PubChem CID 143813368) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine
PubChem CID143813368
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name(3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1OCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O/c22-21(23,24)18-10-8-16(9-11-18)7-4-12-27-20-15-26(14-19(20)25)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,12-15,25H2/t19-,20-/m1/s1
InChIKeyUPDCDDYDQOQIAM-WOJBJXKFSA-N
XLogP3.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-4-[3-(4-chlorophenyl)prop-2-ynoxy]pyrrolidin-3-amine
CID 143813364
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254
1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol
CID 13320253
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
3-[4-[(3,4-dimethoxypyrrolidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 103537557
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine
CID 146050042
(3R,4R)-1-benzyl-4-[3-(trifluoromethyl)phenoxy]pyrrolidin-3-ol;oxalic acid
CID 70454092
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934029
2-benzyl-5-[4-(trifluoromethyl)phenyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole
CID 164898794
2-[[4-(trifluoromethyl)phenyl]methyl]-1,3-dihydroisoindole
CID 141472105
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine?
The IUPAC name of (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine (CID 143813368) is (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine.
What is the SMILES notation for (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine?
The canonical SMILES for (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine is N[C@@H]1CN(Cc2ccccc2)C[C@H]1OCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine?
The InChIKey is UPDCDDYDQOQIAM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H21F3N2O/c22-21(23,24)18-10-8-16(9-11-18)7-4-12-27-20-15-26(14-19(20)25)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,12-15,25H2/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine?
(3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine has a molecular weight of 374.41 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-benzyl-4-[3-[4-(trifluoromethyl)phenyl]prop-2-ynoxy]pyrrolidin-3-amine is sourced from PubChem (CID 143813368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).