(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

C33H28F8N8O2 — CID 137407132

IUPAC(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(CC(F)(F)F)c1ncc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1F
InChIInChI=1S/C33H28F8N8O2/c34-22-4-7-25(26(35)13-22)31(51,18-49-19-44-45-46-49)33(40,41)29-8-3-21(16-42-29)20-1-5-23(6-2-20)47-9-11-48(12-10-47)24-14-27(36)30(43-17-24)28(50)15-32(37,38)39/h1-8,13-14,16-17,19,28,50-51H,9-12,15,18H2/t28?,31-/m0/s1
InChIKeyRHAFIIUBSIQVAV-JFINJBMXSA-N
MW720.63 g/mol
LogP5.54
Rot. Bonds10

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol

(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 137407132) has the molecular formula C33H28F8N8O2 and a molecular weight of 720.63 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID137407132
Molecular FormulaC33H28F8N8O2
Molecular Weight720.63 g/mol
Exact Mass720.22
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(CC(F)(F)F)c1ncc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1F
InChIInChI=1S/C33H28F8N8O2/c34-22-4-7-25(26(35)13-22)31(51,18-49-19-44-45-46-49)33(40,41)29-8-3-21(16-42-29)20-1-5-23(6-2-20)47-9-11-48(12-10-47)24-14-27(36)30(43-17-24)28(50)15-32(37,38)39/h1-8,13-14,16-17,19,28,50-51H,9-12,15,18H2/t28?,31-/m0/s1
InChIKeyRHAFIIUBSIQVAV-JFINJBMXSA-N
XLogP5.54
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.63
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 137407132) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OC(CC(F)(F)F)c1ncc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1F.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is RHAFIIUBSIQVAV-JFINJBMXSA-N. The full InChI is InChI=1S/C33H28F8N8O2/c34-22-4-7-25(26(35)13-22)31(51,18-49-19-44-45-46-49)33(40,41)29-8-3-21(16-42-29)20-1-5-23(6-2-20)47-9-11-48(12-10-47)24-14-27(36)30(43-17-24)28(50)15-32(37,38)39/h1-8,13-14,16-17,19,28,50-51H,9-12,15,18H2/t28?,31-/m0/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 720.63 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[5-fluoro-6-(3,3,3-trifluoro-1-hydroxypropyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 137407132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).