N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

C36H44F2N4O7S — CID 11600130

IUPACN-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(O)C(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIInChI=1S/C36H44F2N4O7S/c1-22-6-4-8-30(14-22)50(47,48)41-11-9-39-32(20-41)33(43)31(17-24-15-27(37)19-28(38)16-24)35(45)40-34(44)25-12-23(2)13-26(18-25)36(46)42-10-5-7-29(42)21-49-3/h4,6,8,12-16,18-19,29,31-33,35,39,43,45H,5,7,9-11,17,20-21H2,1-3H3,(H,40,44)
InChIKeyDLBBUEYHLVJMJK-UHFFFAOYSA-N
MW714.83 g/mol
LogP2.76
Rot. Bonds12

About N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide

N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (PubChem CID 11600130) has the molecular formula C36H44F2N4O7S and a molecular weight of 714.83 g/mol. Its IUPAC name is N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
PubChem CID11600130
Molecular FormulaC36H44F2N4O7S
Molecular Weight714.83 g/mol
Exact Mass714.29
IUPAC NameN-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide
SMILESCOCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(O)C(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1
InChIInChI=1S/C36H44F2N4O7S/c1-22-6-4-8-30(14-22)50(47,48)41-11-9-39-32(20-41)33(43)31(17-24-15-27(37)19-28(38)16-24)35(45)40-34(44)25-12-23(2)13-26(18-25)36(46)42-10-5-7-29(42)21-49-3/h4,6,8,12-16,18-19,29,31-33,35,39,43,45H,5,7,9-11,17,20-21H2,1-3H3,(H,40,44)
InChIKeyDLBBUEYHLVJMJK-UHFFFAOYSA-N
XLogP2.76
TPSA148.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.83
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The IUPAC name of N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide (CID 11600130) is N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide.
What is the SMILES notation for N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The canonical SMILES for N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(O)C(Cc2cc(F)cc(F)c2)C(O)C2CN(S(=O)(=O)c3cccc(C)c3)CCN2)c1.
What is the InChIKey of N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
The InChIKey is DLBBUEYHLVJMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F2N4O7S/c1-22-6-4-8-30(14-22)50(47,48)41-11-9-39-32(20-41)33(43)31(17-24-15-27(37)19-28(38)16-24)35(45)40-34(44)25-12-23(2)13-26(18-25)36(46)42-10-5-7-29(42)21-49-3/h4,6,8,12-16,18-19,29,31-33,35,39,43,45H,5,7,9-11,17,20-21H2,1-3H3,(H,40,44).
What are the key properties of N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide?
N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide has a molecular weight of 714.83 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-difluorophenyl)methyl]-1,3-dihydroxy-3-[4-(3-methylphenyl)sulfonylpiperazin-2-yl]propyl]-3-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzamide is sourced from PubChem (CID 11600130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).