(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

C24H23Cl2FN2O5 — CID 163863070

About (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide

(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (PubChem CID 163863070) has the molecular formula C24H23Cl2FN2O5 and a molecular weight of 509.36 g/mol. Its IUPAC name is (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• PubChem CID: 163863070
• Molecular Formula: C24H23Cl2FN2O5
• Molecular Weight: 509.36 g/mol
• Exact Mass: 508.10
• IUPAC Name: (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide
• SMILES: Cc1cc(OCC(=O)NC23CC(NC(=O)[C@@H]4C[C@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl
• InChI: InChI=1S/C24H23Cl2FN2O5/c1-12-4-13(2-3-15(12)25)33-8-21(31)28-23-9-24(10-23,11-23)29-22(32)20-7-18(30)14-5-17(27)16(26)6-19(14)34-20/h2-6,18,20,30H,7-11H2,1H3,(H,28,31)(H,29,32)/t18-,20-,23?,24?/m0/s1
• InChIKey: IMLVSKRRCQZJSM-YMZJCOOUSA-N
• XLogP: 3.61
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.36
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The IUPAC name of (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide (CID 163863070) is (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide.

What is the SMILES notation for (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The canonical SMILES for (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is Cc1cc(OCC(=O)NC23CC(NC(=O)[C@@H]4C[C@H](O)c5cc(F)c(Cl)cc5O4)(C2)C3)ccc1Cl.

What is the InChIKey of (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

The InChIKey is IMLVSKRRCQZJSM-YMZJCOOUSA-N. The full InChI is InChI=1S/C24H23Cl2FN2O5/c1-12-4-13(2-3-15(12)25)33-8-21(31)28-23-9-24(10-23,11-23)29-22(32)20-7-18(30)14-5-17(27)16(26)6-19(14)34-20/h2-6,18,20,30H,7-11H2,1H3,(H,28,31)(H,29,32)/t18-,20-,23?,24?/m0/s1.

What are the key properties of (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide?

(2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide has a molecular weight of 509.36 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-7-chloro-N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-6-fluoro-4-hydroxy-3,4-dihydro-2H-chromene-2-carboxamide is sourced from PubChem (CID 163863070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).