3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide

C27H35ClN2O3 — CID 54581466

IUPAC3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H35ClN2O3/c1-32-25-9-7-21(8-10-25)26-19-30(13-3-4-20-11-14-33-15-12-20)18-23(26)17-29-27(31)22-5-2-6-24(28)16-22/h2,5-10,16,20,23,26H,3-4,11-15,17-19H2,1H3,(H,29,31)/t23-,26+/m0/s1
InChIKeyIAYUKZQVIYCMCL-JYFHCDHNSA-N
MW471.04 g/mol
LogP5.00
Rot. Bonds9

About 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide

3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide (PubChem CID 54581466) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide
PubChem CID54581466
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C27H35ClN2O3/c1-32-25-9-7-21(8-10-25)26-19-30(13-3-4-20-11-14-33-15-12-20)18-23(26)17-29-27(31)22-5-2-6-24(28)16-22/h2,5-10,16,20,23,26H,3-4,11-15,17-19H2,1H3,(H,29,31)/t23-,26+/m0/s1
InChIKeyIAYUKZQVIYCMCL-JYFHCDHNSA-N
XLogP5.00
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.04
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]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 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide (CID 54581466) is 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide is COc1ccc([C@H]2CN(CCCC3CCOCC3)C[C@@H]2CNC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is IAYUKZQVIYCMCL-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-32-25-9-7-21(8-10-25)26-19-30(13-3-4-20-11-14-33-15-12-20)18-23(26)17-29-27(31)22-5-2-6-24(28)16-22/h2,5-10,16,20,23,26H,3-4,11-15,17-19H2,1H3,(H,29,31)/t23-,26+/m0/s1.
What are the key properties of 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide?
3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 471.04 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[(3S,4S)-4-(4-methoxyphenyl)-1-[3-(oxan-4-yl)propyl]pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 54581466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).