(1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

C22H28F2N2O3 — CID 122445026

IUPAC(1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESOC[C@@H](N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H28F2N2O3/c23-22(24)29-18-10-8-17(9-11-18)21(28)19(14-26-12-4-5-13-26)25-20(15-27)16-6-2-1-3-7-16/h1-3,6-11,19-22,25,27-28H,4-5,12-15H2/t19-,20-,21-/m1/s1
InChIKeyIVEDZXXCQXZEPC-NJDAHSKKSA-N
MW406.47 g/mol
LogP3.11
Rot. Bonds10

About (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol

(1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 122445026) has the molecular formula C22H28F2N2O3 and a molecular weight of 406.47 g/mol. Its IUPAC name is (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID122445026
Molecular FormulaC22H28F2N2O3
Molecular Weight406.47 g/mol
Exact Mass406.21
IUPAC Name(1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol
SMILESOC[C@@H](N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C22H28F2N2O3/c23-22(24)29-18-10-8-17(9-11-18)21(28)19(14-26-12-4-5-13-26)25-20(15-27)16-6-2-1-3-7-16/h1-3,6-11,19-22,25,27-28H,4-5,12-15H2/t19-,20-,21-/m1/s1
InChIKeyIVEDZXXCQXZEPC-NJDAHSKKSA-N
XLogP3.11
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol (CID 122445026) is (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is OC[C@@H](N[C@H](CN1CCCC1)[C@H](O)c1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is IVEDZXXCQXZEPC-NJDAHSKKSA-N. The full InChI is InChI=1S/C22H28F2N2O3/c23-22(24)29-18-10-8-17(9-11-18)21(28)19(14-26-12-4-5-13-26)25-20(15-27)16-6-2-1-3-7-16/h1-3,6-11,19-22,25,27-28H,4-5,12-15H2/t19-,20-,21-/m1/s1.
What are the key properties of (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol?
(1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 406.47 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-[4-(difluoromethoxy)phenyl]-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 122445026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).