4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide

C19H18ClN3O2 — CID 71508200

IUPAC4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C19H18ClN3O2/c1-12-19(25,15-5-2-13(3-6-15)18(22)24)8-9-23(12)16-7-4-14(11-21)17(20)10-16/h2-7,10,12,25H,8-9H2,1H3,(H2,22,24)/t12-,19-/m0/s1
InChIKeyCONUXBCBVUEWCE-BUXKBTBVSA-N
MW355.83 g/mol
LogP2.80
Rot. Bonds3

About 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide

4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide (PubChem CID 71508200) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide
PubChem CID71508200
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide
SMILESC[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C19H18ClN3O2/c1-12-19(25,15-5-2-13(3-6-15)18(22)24)8-9-23(12)16-7-4-14(11-21)17(20)10-16/h2-7,10,12,25H,8-9H2,1H3,(H2,22,24)/t12-,19-/m0/s1
InChIKeyCONUXBCBVUEWCE-BUXKBTBVSA-N
XLogP2.80
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide (CID 71508200) is 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide is C[C@@H]1N(c2ccc(C#N)c(Cl)c2)CC[C@@]1(O)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide?
The InChIKey is CONUXBCBVUEWCE-BUXKBTBVSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c1-12-19(25,15-5-2-13(3-6-15)18(22)24)8-9-23(12)16-7-4-14(11-21)17(20)10-16/h2-7,10,12,25H,8-9H2,1H3,(H2,22,24)/t12-,19-/m0/s1.
What are the key properties of 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide?
4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide has a molecular weight of 355.83 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1-(3-chloro-4-cyanophenyl)-3-hydroxy-2-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 71508200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).