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

C35H31F7N8O3 — CID 130176746

IUPACN-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide
SMILESO=C(Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(O)CC(F)(F)F
InChIInChI=1S/C35H31F7N8O3/c36-24-4-11-28(29(37)17-24)33(53,20-50-21-44-46-47-50)35(41,42)31-12-3-23(19-43-31)22-1-7-26(8-2-22)48-13-15-49(16-14-48)27-9-5-25(6-10-27)45-32(52)30(51)18-34(38,39)40/h1-12,17,19,21,30,51,53H,13-16,18,20H2,(H,45,52)/t30?,33-/m0/s1
InChIKeyYWCFXWDEBOCCPE-OQGPVULJSA-N
MW744.67 g/mol
LogP5.27
Rot. Bonds11

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

N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide (PubChem CID 130176746) has the molecular formula C35H31F7N8O3 and a molecular weight of 744.67 g/mol. Its IUPAC name is N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide.

Molecular Properties

Compound NameN-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide
PubChem CID130176746
Molecular FormulaC35H31F7N8O3
Molecular Weight744.67 g/mol
Exact Mass744.24
IUPAC NameN-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide
SMILESO=C(Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(O)CC(F)(F)F
InChIInChI=1S/C35H31F7N8O3/c36-24-4-11-28(29(37)17-24)33(53,20-50-21-44-46-47-50)35(41,42)31-12-3-23(19-43-31)22-1-7-26(8-2-22)48-13-15-49(16-14-48)27-9-5-25(6-10-27)45-32(52)30(51)18-34(38,39)40/h1-12,17,19,21,30,51,53H,13-16,18,20H2,(H,45,52)/t30?,33-/m0/s1
InChIKeyYWCFXWDEBOCCPE-OQGPVULJSA-N
XLogP5.27
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?
The IUPAC name of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide (CID 130176746) is N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide.
What is the SMILES notation for N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?
The canonical SMILES for N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide is O=C(Nc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1)C(O)CC(F)(F)F.
What is the InChIKey of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?
The InChIKey is YWCFXWDEBOCCPE-OQGPVULJSA-N. The full InChI is InChI=1S/C35H31F7N8O3/c36-24-4-11-28(29(37)17-24)33(53,20-50-21-44-46-47-50)35(41,42)31-12-3-23(19-43-31)22-1-7-26(8-2-22)48-13-15-49(16-14-48)27-9-5-25(6-10-27)45-32(52)30(51)18-34(38,39)40/h1-12,17,19,21,30,51,53H,13-16,18,20H2,(H,45,52)/t30?,33-/m0/s1.
What are the key properties of N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide?
N-[4-[4-[4-[6-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide has a molecular weight of 744.67 g/mol, XLogP of 5.27, 11 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-[(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-4,4,4-trifluoro-2-hydroxybutanamide is sourced from PubChem (CID 130176746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).