N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide

C37H38F4N8O3 — CID 130176754

IUPACN-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(C)O
InChIInChI=1S/C37H38F4N8O3/c1-3-31(24(2)50)35(51)44-28-8-12-30(13-9-28)48-18-16-47(17-19-48)29-10-4-25(5-11-29)26-6-15-34(42-21-26)37(40,41)36(52,22-49-23-43-45-46-49)32-14-7-27(38)20-33(32)39/h4-15,20-21,23-24,31,50,52H,3,16-19,22H2,1-2H3,(H,44,51)
InChIKeyTUUNIJMLHMGNPJ-UHFFFAOYSA-N
MW718.76 g/mol
LogP5.37
Rot. Bonds12

About N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide

N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide (PubChem CID 130176754) has the molecular formula C37H38F4N8O3 and a molecular weight of 718.76 g/mol. Its IUPAC name is N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide.

Molecular Properties

Compound NameN-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide
PubChem CID130176754
Molecular FormulaC37H38F4N8O3
Molecular Weight718.76 g/mol
Exact Mass718.30
IUPAC NameN-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide
SMILESCCC(C(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(C)O
InChIInChI=1S/C37H38F4N8O3/c1-3-31(24(2)50)35(51)44-28-8-12-30(13-9-28)48-18-16-47(17-19-48)29-10-4-25(5-11-29)26-6-15-34(42-21-26)37(40,41)36(52,22-49-23-43-45-46-49)32-14-7-27(38)20-33(32)39/h4-15,20-21,23-24,31,50,52H,3,16-19,22H2,1-2H3,(H,44,51)
InChIKeyTUUNIJMLHMGNPJ-UHFFFAOYSA-N
XLogP5.37
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.76
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide?
The IUPAC name of N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide (CID 130176754) is N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide.
What is the SMILES notation for N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide?
The canonical SMILES for N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide is CCC(C(=O)Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(C)O.
What is the InChIKey of N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide?
The InChIKey is TUUNIJMLHMGNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F4N8O3/c1-3-31(24(2)50)35(51)44-28-8-12-30(13-9-28)48-18-16-47(17-19-48)29-10-4-25(5-11-29)26-6-15-34(42-21-26)37(40,41)36(52,22-49-23-43-45-46-49)32-14-7-27(38)20-33(32)39/h4-15,20-21,23-24,31,50,52H,3,16-19,22H2,1-2H3,(H,44,51).
What are the key properties of N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide?
N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide has a molecular weight of 718.76 g/mol, XLogP of 5.37, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-ethyl-3-hydroxybutanamide is sourced from PubChem (CID 130176754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).