(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone

C22H23ClF2N2O2 — CID 71096079

IUPAC(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(O)c(Cl)cc1C(=O)N1CCC[C@H]1c1ccc(CN2CC(F)(F)C2)cc1
InChIInChI=1S/C22H23ClF2N2O2/c1-14-9-20(28)18(23)10-17(14)21(29)27-8-2-3-19(27)16-6-4-15(5-7-16)11-26-12-22(24,25)13-26/h4-7,9-10,19,28H,2-3,8,11-13H2,1H3/t19-/m0/s1
InChIKeyYDGPFCJBCWUGIA-IBGZPJMESA-N
MW420.89 g/mol
LogP4.78
Rot. Bonds4

About (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone

(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 71096079) has the molecular formula C22H23ClF2N2O2 and a molecular weight of 420.89 g/mol. Its IUPAC name is (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
PubChem CID71096079
Molecular FormulaC22H23ClF2N2O2
Molecular Weight420.89 g/mol
Exact Mass420.14
IUPAC Name(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(O)c(Cl)cc1C(=O)N1CCC[C@H]1c1ccc(CN2CC(F)(F)C2)cc1
InChIInChI=1S/C22H23ClF2N2O2/c1-14-9-20(28)18(23)10-17(14)21(29)27-8-2-3-19(27)16-6-4-15(5-7-16)11-26-12-22(24,25)13-26/h4-7,9-10,19,28H,2-3,8,11-13H2,1H3/t19-/m0/s1
InChIKeyYDGPFCJBCWUGIA-IBGZPJMESA-N
XLogP4.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone (CID 71096079) is (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone is Cc1cc(O)c(Cl)cc1C(=O)N1CCC[C@H]1c1ccc(CN2CC(F)(F)C2)cc1.
What is the InChIKey of (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is YDGPFCJBCWUGIA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClF2N2O2/c1-14-9-20(28)18(23)10-17(14)21(29)27-8-2-3-19(27)16-6-4-15(5-7-16)11-26-12-22(24,25)13-26/h4-7,9-10,19,28H,2-3,8,11-13H2,1H3/t19-/m0/s1.
What are the key properties of (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 420.89 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoroazetidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71096079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).