(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine

C21H26F2N2O — CID 11501378

IUPAC(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine
SMILESCOc1ccc(CC(C)(F)F)cc1CN[C@H]1CCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26F2N2O/c1-21(22,23)13-15-8-9-19(26-2)17(12-15)14-25-18-10-11-24-20(18)16-6-4-3-5-7-16/h3-9,12,18,20,24-25H,10-11,13-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyKEEPHNRMPULQMZ-ICSRJNTNSA-N
MW360.45 g/mol
LogP4.09
Rot. Bonds7

About (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine

(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine (PubChem CID 11501378) has the molecular formula C21H26F2N2O and a molecular weight of 360.45 g/mol. Its IUPAC name is (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine
PubChem CID11501378
Molecular FormulaC21H26F2N2O
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine
SMILESCOc1ccc(CC(C)(F)F)cc1CN[C@H]1CCN[C@H]1c1ccccc1
InChIInChI=1S/C21H26F2N2O/c1-21(22,23)13-15-8-9-19(26-2)17(12-15)14-25-18-10-11-24-20(18)16-6-4-3-5-7-16/h3-9,12,18,20,24-25H,10-11,13-14H2,1-2H3/t18-,20-/m0/s1
InChIKeyKEEPHNRMPULQMZ-ICSRJNTNSA-N
XLogP4.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine
CID 57292442
(2S,3S)-N-[[5-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-2-methoxyphenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 86758791
(2R,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 69248691
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpyrrolidin-3-amine
CID 11616159
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(2S,3S)-N-[[2-methoxy-5-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 44578056
N-[[2,4-dimethoxy-5-(2,2,2-trifluoroethyl)phenyl]methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 18677585
(2S,3S)-N-[(2-methoxy-5-phenylphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67618693
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2S,3S)-N-[(2-methoxy-5-phenoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 70200380
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine?
The IUPAC name of (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine (CID 11501378) is (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine is COc1ccc(CC(C)(F)F)cc1CN[C@H]1CCN[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine?
The InChIKey is KEEPHNRMPULQMZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H26F2N2O/c1-21(22,23)13-15-8-9-19(26-2)17(12-15)14-25-18-10-11-24-20(18)16-6-4-3-5-7-16/h3-9,12,18,20,24-25H,10-11,13-14H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine?
(2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine has a molecular weight of 360.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[5-(2,2-difluoropropyl)-2-methoxyphenyl]methyl]-2-phenylpyrrolidin-3-amine is sourced from PubChem (CID 11501378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).