4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide

C27H29ClFN3O2 — CID 118003426

IUPAC4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)cc4)N3)cc2)cnc1F
InChIInChI=1S/C27H29ClFN3O2/c1-17-13-19(15-30-26(17)29)16-32(2)27(34)21-5-3-18(4-6-21)14-23-11-12-24(31-23)25(33)20-7-9-22(28)10-8-20/h3-10,13,15,23-25,31,33H,11-12,14,16H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeySHAVRXRMNFDGOL-ISJGIBHGSA-N
MW482.00 g/mol
LogP4.85
Rot. Bonds7

About 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide

4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide (PubChem CID 118003426) has the molecular formula C27H29ClFN3O2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
PubChem CID118003426
Molecular FormulaC27H29ClFN3O2
Molecular Weight482.00 g/mol
Exact Mass481.19
IUPAC Name4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)cc4)N3)cc2)cnc1F
InChIInChI=1S/C27H29ClFN3O2/c1-17-13-19(15-30-26(17)29)16-32(2)27(34)21-5-3-18(4-6-21)14-23-11-12-24(31-23)25(33)20-7-9-22(28)10-8-20/h3-10,13,15,23-25,31,33H,11-12,14,16H2,1-2H3/t23-,24+,25+/m0/s1
InChIKeySHAVRXRMNFDGOL-ISJGIBHGSA-N
XLogP4.85
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide 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,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The IUPAC name of 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide (CID 118003426) is 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide is Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(Cl)cc4)N3)cc2)cnc1F.
What is the InChIKey of 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
The InChIKey is SHAVRXRMNFDGOL-ISJGIBHGSA-N. The full InChI is InChI=1S/C27H29ClFN3O2/c1-17-13-19(15-30-26(17)29)16-32(2)27(34)21-5-3-18(4-6-21)14-23-11-12-24(31-23)25(33)20-7-9-22(28)10-8-20/h3-10,13,15,23-25,31,33H,11-12,14,16H2,1-2H3/t23-,24+,25+/m0/s1.
What are the key properties of 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide?
4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide has a molecular weight of 482.00 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-5-[(R)-(4-chlorophenyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 118003426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).