(3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine

C21H22F4N2O2 — CID 118521646

IUPAC(3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine
SMILESFc1cc(ON[C@@H]2CCN(Cc3ccc(OC4CC4)cc3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2/c22-16-9-15(21(23,24)25)10-20(11-16)29-26-17-7-8-27(13-17)12-14-1-3-18(4-2-14)28-19-5-6-19/h1-4,9-11,17,19,26H,5-8,12-13H2/t17-/m1/s1
InChIKeyXWHSEDBUAMCFLJ-QGZVFWFLSA-N
MW410.41 g/mol
LogP4.54
Rot. Bonds7

About (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine

(3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine (PubChem CID 118521646) has the molecular formula C21H22F4N2O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine
PubChem CID118521646
Molecular FormulaC21H22F4N2O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Name(3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine
SMILESFc1cc(ON[C@@H]2CCN(Cc3ccc(OC4CC4)cc3)C2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F4N2O2/c22-16-9-15(21(23,24)25)10-20(11-16)29-26-17-7-8-27(13-17)12-14-1-3-18(4-2-14)28-19-5-6-19/h1-4,9-11,17,19,26H,5-8,12-13H2/t17-/m1/s1
InChIKeyXWHSEDBUAMCFLJ-QGZVFWFLSA-N
XLogP4.54
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-5-(trifluoromethyl)benzenesulfonamide
CID 118521530
N-[1-[(4-cyclopentyloxyphenyl)methyl]pyrrolidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 123163181
N-[[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 144961584
3-(3,4-difluorophenoxy)-1-[[4-(trifluoromethyl)phenyl]methyl]azetidine
CID 134790701
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753
3-chloro-N-[(3R)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 118521616
N-[(3R)-1-[(4-cyclopropyloxyphenyl)methyl]pyrrolidin-3-yl]-1H-imidazole-2-sulfonamide
CID 130225166
N-[2-[[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 86757903
(3R)-N-ethyl-1-[(4-fluorophenyl)methyl]pyrrolidin-3-amine
CID 59641914
N-[(3R)-1-[(4-phenylphenyl)methyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 118521515
3-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 119888128

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine?
The IUPAC name of (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine (CID 118521646) is (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine?
The canonical SMILES for (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine is Fc1cc(ON[C@@H]2CCN(Cc3ccc(OC4CC4)cc3)C2)cc(C(F)(F)F)c1.
What is the InChIKey of (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine?
The InChIKey is XWHSEDBUAMCFLJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22F4N2O2/c22-16-9-15(21(23,24)25)10-20(11-16)29-26-17-7-8-27(13-17)12-14-1-3-18(4-2-14)28-19-5-6-19/h1-4,9-11,17,19,26H,5-8,12-13H2/t17-/m1/s1.
What are the key properties of (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine?
(3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine has a molecular weight of 410.41 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-cyclopropyloxyphenyl)methyl]-N-[3-fluoro-5-(trifluoromethyl)phenoxy]pyrrolidin-3-amine is sourced from PubChem (CID 118521646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).