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

C23H25ClF2N2O2 — CID 71095969

IUPAC(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(O)c(Cl)cc1C(=O)N1CCC[C@H]1c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C23H25ClF2N2O2/c1-15-11-21(29)19(24)12-18(15)22(30)28-9-2-3-20(28)17-6-4-16(5-7-17)13-27-10-8-23(25,26)14-27/h4-7,11-12,20,29H,2-3,8-10,13-14H2,1H3/t20-/m0/s1
InChIKeyVSRPITARJVANBO-FQEVSTJZSA-N
MW434.91 g/mol
LogP5.17
Rot. Bonds4

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

(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone (PubChem CID 71095969) has the molecular formula C23H25ClF2N2O2 and a molecular weight of 434.91 g/mol. Its IUPAC name is (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
PubChem CID71095969
Molecular FormulaC23H25ClF2N2O2
Molecular Weight434.91 g/mol
Exact Mass434.16
IUPAC Name(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone
SMILESCc1cc(O)c(Cl)cc1C(=O)N1CCC[C@H]1c1ccc(CN2CCC(F)(F)C2)cc1
InChIInChI=1S/C23H25ClF2N2O2/c1-15-11-21(29)19(24)12-18(15)22(30)28-9-2-3-20(28)17-6-4-16(5-7-17)13-27-10-8-23(25,26)14-27/h4-7,11-12,20,29H,2-3,8-10,13-14H2,1H3/t20-/m0/s1
InChIKeyVSRPITARJVANBO-FQEVSTJZSA-N
XLogP5.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.91
LogP ≤ 55.17
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-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone (CID 71095969) is (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-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-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone is Cc1cc(O)c(Cl)cc1C(=O)N1CCC[C@H]1c1ccc(CN2CCC(F)(F)C2)cc1.
What is the InChIKey of (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is VSRPITARJVANBO-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25ClF2N2O2/c1-15-11-21(29)19(24)12-18(15)22(30)28-9-2-3-20(28)17-6-4-16(5-7-17)13-27-10-8-23(25,26)14-27/h4-7,11-12,20,29H,2-3,8-10,13-14H2,1H3/t20-/m0/s1.
What are the key properties of (5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone?
(5-chloro-4-hydroxy-2-methylphenyl)-[(2S)-2-[4-[(3,3-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 434.91 g/mol, XLogP of 5.17, 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-difluoropyrrolidin-1-yl)methyl]phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71095969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).