(2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide

C16H23F2N3O2 — CID 136585899

IUPAC(2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1[C@H](N(C)CCO)CCN1C(=O)Nc1ccc(C(F)F)cc1
InChIInChI=1S/C16H23F2N3O2/c1-11-14(20(2)9-10-22)7-8-21(11)16(23)19-13-5-3-12(4-6-13)15(17)18/h3-6,11,14-15,22H,7-10H2,1-2H3,(H,19,23)/t11-,14-/m1/s1
InChIKeyZCXBMKMSRWBFOS-BXUZGUMPSA-N
MW327.38 g/mol
LogP2.54
Rot. Bonds5

About (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide

(2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide (PubChem CID 136585899) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide
PubChem CID136585899
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Name(2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide
SMILESC[C@@H]1[C@H](N(C)CCO)CCN1C(=O)Nc1ccc(C(F)F)cc1
InChIInChI=1S/C16H23F2N3O2/c1-11-14(20(2)9-10-22)7-8-21(11)16(23)19-13-5-3-12(4-6-13)15(17)18/h3-6,11,14-15,22H,7-10H2,1-2H3,(H,19,23)/t11-,14-/m1/s1
InChIKeyZCXBMKMSRWBFOS-BXUZGUMPSA-N
XLogP2.54
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide (CID 136585899) is (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide is C[C@@H]1[C@H](N(C)CCO)CCN1C(=O)Nc1ccc(C(F)F)cc1.
What is the InChIKey of (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide?
The InChIKey is ZCXBMKMSRWBFOS-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-11-14(20(2)9-10-22)7-8-21(11)16(23)19-13-5-3-12(4-6-13)15(17)18/h3-6,11,14-15,22H,7-10H2,1-2H3,(H,19,23)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide?
(2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[4-(difluoromethyl)phenyl]-3-[2-hydroxyethyl(methyl)amino]-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 136585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).