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

C34H32Cl2F2N4O3 — CID 140856228

IUPACN-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.N#Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIInChI=1S/C34H30F2N4O3.2ClH/c35-30-7-4-23(16-31(30)36)28-15-24(5-8-32(28)42-26-10-12-38-19-26)34(41)40-25-6-9-33(43-27-11-13-39-20-27)29(17-25)22-3-1-2-21(14-22)18-37;;/h1-9,14-17,26-27,38-39H,10-13,19-20H2,(H,40,41);2*1H/t26-,27-;;/m0../s1
InChIKeyDRIIGVYRRMCDIA-OKOKNOAKSA-N
MW653.56 g/mol
LogP6.75
Rot. Bonds8

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

N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (PubChem CID 140856228) has the molecular formula C34H32Cl2F2N4O3 and a molecular weight of 653.56 g/mol. Its IUPAC name is N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
PubChem CID140856228
Molecular FormulaC34H32Cl2F2N4O3
Molecular Weight653.56 g/mol
Exact Mass652.18
IUPAC NameN-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.N#Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIInChI=1S/C34H30F2N4O3.2ClH/c35-30-7-4-23(16-31(30)36)28-15-24(5-8-32(28)42-26-10-12-38-19-26)34(41)40-25-6-9-33(43-27-11-13-39-20-27)29(17-25)22-3-1-2-21(14-22)18-37;;/h1-9,14-17,26-27,38-39H,10-13,19-20H2,(H,40,41);2*1H/t26-,27-;;/m0../s1
InChIKeyDRIIGVYRRMCDIA-OKOKNOAKSA-N
XLogP6.75
TPSA95.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.56
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The IUPAC name of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (CID 140856228) is N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.
What is the SMILES notation for N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The canonical SMILES for N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is Cl.Cl.N#Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.
What is the InChIKey of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The InChIKey is DRIIGVYRRMCDIA-OKOKNOAKSA-N. The full InChI is InChI=1S/C34H30F2N4O3.2ClH/c35-30-7-4-23(16-31(30)36)28-15-24(5-8-32(28)42-26-10-12-38-19-26)34(41)40-25-6-9-33(43-27-11-13-39-20-27)29(17-25)22-3-1-2-21(14-22)18-37;;/h1-9,14-17,26-27,38-39H,10-13,19-20H2,(H,40,41);2*1H/t26-,27-;;/m0../s1.
What are the key properties of N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride has a molecular weight of 653.56 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is sourced from PubChem (CID 140856228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).