3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride

C34H35Cl2F2N3O3 — CID 140856225

IUPAC3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCc1ccccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C34H33F2N3O3.2ClH/c1-21-4-2-3-5-27(21)29-18-24(8-11-33(29)42-26-13-15-38-20-26)39-34(40)23-7-10-32(41-25-12-14-37-19-25)28(16-23)22-6-9-30(35)31(36)17-22;;/h2-11,16-18,25-26,37-38H,12-15,19-20H2,1H3,(H,39,40);2*1H/t25-,26-;;/m0../s1
InChIKeyOGVKKABWERQGMM-HWTGJJCHSA-N
MW642.57 g/mol
LogP7.18
Rot. Bonds8

About 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride

3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (PubChem CID 140856225) has the molecular formula C34H35Cl2F2N3O3 and a molecular weight of 642.57 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
PubChem CID140856225
Molecular FormulaC34H35Cl2F2N3O3
Molecular Weight642.57 g/mol
Exact Mass641.20
IUPAC Name3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCc1ccccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C34H33F2N3O3.2ClH/c1-21-4-2-3-5-27(21)29-18-24(8-11-33(29)42-26-13-15-38-20-26)39-34(40)23-7-10-32(41-25-12-14-37-19-25)28(16-23)22-6-9-30(35)31(36)17-22;;/h2-11,16-18,25-26,37-38H,12-15,19-20H2,1H3,(H,39,40);2*1H/t25-,26-;;/m0../s1
InChIKeyOGVKKABWERQGMM-HWTGJJCHSA-N
XLogP7.18
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.57
LogP ≤ 57.18
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-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (CID 140856225) is 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is Cc1ccccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The InChIKey is OGVKKABWERQGMM-HWTGJJCHSA-N. The full InChI is InChI=1S/C34H33F2N3O3.2ClH/c1-21-4-2-3-5-27(21)29-18-24(8-11-33(29)42-26-13-15-38-20-26)39-34(40)23-7-10-32(41-25-12-14-37-19-25)28(16-23)22-6-9-30(35)31(36)17-22;;/h2-11,16-18,25-26,37-38H,12-15,19-20H2,1H3,(H,39,40);2*1H/t25-,26-;;/m0../s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
3-(3,4-difluorophenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride has a molecular weight of 642.57 g/mol, XLogP of 7.18, 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-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is sourced from PubChem (CID 140856225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).