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

C34H34Cl2F2N4O4 — CID 140856217

IUPACN-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIInChI=1S/C34H32F2N4O4.2ClH/c35-29-7-4-21(16-30(29)36)27-15-23(5-8-31(27)43-25-10-12-38-18-25)34(42)40-24-6-9-32(44-26-11-13-39-19-26)28(17-24)20-2-1-3-22(14-20)33(37)41;;/h1-9,14-17,25-26,38-39H,10-13,18-19H2,(H2,37,41)(H,40,42);2*1H/t25-,26-;;/m0../s1
InChIKeyMCWRALUVKYGJNT-HWTGJJCHSA-N
MW671.57 g/mol
LogP5.97
Rot. Bonds9

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

N-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (PubChem CID 140856217) has the molecular formula C34H34Cl2F2N4O4 and a molecular weight of 671.57 g/mol. Its IUPAC name is N-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
PubChem CID140856217
Molecular FormulaC34H34Cl2F2N4O4
Molecular Weight671.57 g/mol
Exact Mass670.19
IUPAC NameN-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
SMILESCl.Cl.NC(=O)c1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1
InChIInChI=1S/C34H32F2N4O4.2ClH/c35-29-7-4-21(16-30(29)36)27-15-23(5-8-31(27)43-25-10-12-38-18-25)34(42)40-24-6-9-32(44-26-11-13-39-19-26)28(17-24)20-2-1-3-22(14-20)33(37)41;;/h1-9,14-17,25-26,38-39H,10-13,18-19H2,(H2,37,41)(H,40,42);2*1H/t25-,26-;;/m0../s1
InChIKeyMCWRALUVKYGJNT-HWTGJJCHSA-N
XLogP5.97
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.57
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-carbamoylphenyl)-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-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The IUPAC name of N-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride (CID 140856217) is N-[3-(3-carbamoylphenyl)-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-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The canonical SMILES for N-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is Cl.Cl.NC(=O)c1cccc(-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-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
The InChIKey is MCWRALUVKYGJNT-HWTGJJCHSA-N. The full InChI is InChI=1S/C34H32F2N4O4.2ClH/c35-29-7-4-21(16-30(29)36)27-15-23(5-8-31(27)43-25-10-12-38-18-25)34(42)40-24-6-9-32(44-26-11-13-39-19-26)28(17-24)20-2-1-3-22(14-20)33(37)41;;/h1-9,14-17,25-26,38-39H,10-13,18-19H2,(H2,37,41)(H,40,42);2*1H/t25-,26-;;/m0../s1.
What are the key properties of N-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride?
N-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride has a molecular weight of 671.57 g/mol, XLogP of 5.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride is sourced from PubChem (CID 140856217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).