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3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride

C33H32Cl2F3N3O3 — CID 155562257

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C33H30F3N3O3.2ClH/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21;;/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40);2*1H/t25-,26+;;/m0../s1
InChIKeyXSSFZCLVXBYISR-WDBMUBOCSA-N
MW646.54 g/mol
LogP7.02
Rot. Bonds8

About 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride

3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (PubChem CID 155562257) has the molecular formula C33H32Cl2F3N3O3 and a molecular weight of 646.54 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
PubChem CID155562257
Molecular FormulaC33H32Cl2F3N3O3
Molecular Weight646.54 g/mol
Exact Mass645.18
IUPAC Name3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIInChI=1S/C33H30F3N3O3.2ClH/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21;;/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40);2*1H/t25-,26+;;/m0../s1
InChIKeyXSSFZCLVXBYISR-WDBMUBOCSA-N
XLogP7.02
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.54
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (CID 155562257) is 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The InChIKey is XSSFZCLVXBYISR-WDBMUBOCSA-N. The full InChI is InChI=1S/C33H30F3N3O3.2ClH/c34-23-5-1-20(2-6-23)28-17-24(7-10-32(28)42-26-12-14-38-19-26)39-33(40)22-4-9-31(41-25-11-13-37-18-25)27(15-22)21-3-8-29(35)30(36)16-21;;/h1-10,15-17,25-26,37-38H,11-14,18-19H2,(H,39,40);2*1H/t25-,26+;;/m0../s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride has a molecular weight of 646.54 g/mol, XLogP of 7.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is sourced from PubChem (CID 155562257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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