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

C34H34Cl2F3N3O3 — CID 140856233

IUPAC3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCc1cc(F)ccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C34H32F3N3O3.2ClH/c1-20-14-23(35)4-6-27(20)29-17-24(5-9-33(29)43-26-11-13-39-19-26)40-34(41)22-3-8-32(42-25-10-12-38-18-25)28(15-22)21-2-7-30(36)31(37)16-21;;/h2-9,14-17,25-26,38-39H,10-13,18-19H2,1H3,(H,40,41);2*1H/t25-,26-;;/m0../s1
InChIKeyDORLVZYHNWXLDN-HWTGJJCHSA-N
MW660.56 g/mol
LogP7.32
Rot. Bonds8

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

3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (PubChem CID 140856233) has the molecular formula C34H34Cl2F3N3O3 and a molecular weight of 660.56 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
PubChem CID140856233
Molecular FormulaC34H34Cl2F3N3O3
Molecular Weight660.56 g/mol
Exact Mass659.19
IUPAC Name3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCc1cc(F)ccc1-c1cc(NC(=O)c2ccc(O[C@H]3CCNC3)c(-c3ccc(F)c(F)c3)c2)ccc1O[C@H]1CCNC1.Cl.Cl
InChIInChI=1S/C34H32F3N3O3.2ClH/c1-20-14-23(35)4-6-27(20)29-17-24(5-9-33(29)43-26-11-13-39-19-26)40-34(41)22-3-8-32(42-25-10-12-38-18-25)28(15-22)21-2-7-30(36)31(37)16-21;;/h2-9,14-17,25-26,38-39H,10-13,18-19H2,1H3,(H,40,41);2*1H/t25-,26-;;/m0../s1
InChIKeyDORLVZYHNWXLDN-HWTGJJCHSA-N
XLogP7.32
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.56
LogP ≤ 57.32
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-fluoro-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-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (CID 140856233) is 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-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-(4-fluoro-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-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is Cc1cc(F)ccc1-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-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The InChIKey is DORLVZYHNWXLDN-HWTGJJCHSA-N. The full InChI is InChI=1S/C34H32F3N3O3.2ClH/c1-20-14-23(35)4-6-27(20)29-17-24(5-9-33(29)43-26-11-13-39-19-26)40-34(41)22-3-8-32(42-25-10-12-38-18-25)28(15-22)21-2-7-30(36)31(37)16-21;;/h2-9,14-17,25-26,38-39H,10-13,18-19H2,1H3,(H,40,41);2*1H/t25-,26-;;/m0../s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride has a molecular weight of 660.56 g/mol, XLogP of 7.32, 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-fluoro-2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is sourced from PubChem (CID 140856233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).