N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide

C41H51F2N7O4S — CID 91482700

IUPACN-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide
SMILESCCC(CC=NN(C(C)=O)C(CC)C(C)O)c1ccc(N2CCN(c3ccc(SCC4OCC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1
InChIInChI=1S/C41H51F2N7O4S/c1-5-31(17-18-45-50(30(4)52)39(6-2)29(3)51)32-7-10-34(11-8-32)47-19-21-48(22-20-47)35-12-14-36(15-13-35)55-24-40-53-26-41(54-40,25-49-28-44-27-46-49)37-16-9-33(42)23-38(37)43/h7-16,18,23,27-29,31,39-40,51H,5-6,17,19-22,24-26H2,1-4H3
InChIKeyMENUUSGSKTXCRU-UHFFFAOYSA-N
MW775.97 g/mol
LogP6.82
Rot. Bonds16

About N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide

N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide (PubChem CID 91482700) has the molecular formula C41H51F2N7O4S and a molecular weight of 775.97 g/mol. Its IUPAC name is N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide.

Molecular Properties

Compound NameN-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide
PubChem CID91482700
Molecular FormulaC41H51F2N7O4S
Molecular Weight775.97 g/mol
Exact Mass775.37
IUPAC NameN-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide
SMILESCCC(CC=NN(C(C)=O)C(CC)C(C)O)c1ccc(N2CCN(c3ccc(SCC4OCC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1
InChIInChI=1S/C41H51F2N7O4S/c1-5-31(17-18-45-50(30(4)52)39(6-2)29(3)51)32-7-10-34(11-8-32)47-19-21-48(22-20-47)35-12-14-36(15-13-35)55-24-40-53-26-41(54-40,25-49-28-44-27-46-49)37-16-9-33(42)23-38(37)43/h7-16,18,23,27-29,31,39-40,51H,5-6,17,19-22,24-26H2,1-4H3
InChIKeyMENUUSGSKTXCRU-UHFFFAOYSA-N
XLogP6.82
TPSA108.55 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.97
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide?
The IUPAC name of N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide (CID 91482700) is N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide.
What is the SMILES notation for N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide?
The canonical SMILES for N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide is CCC(CC=NN(C(C)=O)C(CC)C(C)O)c1ccc(N2CCN(c3ccc(SCC4OCC(Cn5cncn5)(c5ccc(F)cc5F)O4)cc3)CC2)cc1.
What is the InChIKey of N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide?
The InChIKey is MENUUSGSKTXCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F2N7O4S/c1-5-31(17-18-45-50(30(4)52)39(6-2)29(3)51)32-7-10-34(11-8-32)47-19-21-48(22-20-47)35-12-14-36(15-13-35)55-24-40-53-26-41(54-40,25-49-28-44-27-46-49)37-16-9-33(42)23-38(37)43/h7-16,18,23,27-29,31,39-40,51H,5-6,17,19-22,24-26H2,1-4H3.
What are the key properties of N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide?
N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide has a molecular weight of 775.97 g/mol, XLogP of 6.82, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-[4-[[4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methylsulfanyl]phenyl]piperazin-1-yl]phenyl]pentylideneamino]-N-(2-hydroxypentan-3-yl)acetamide is sourced from PubChem (CID 91482700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).