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

C26H25F5N8O2 — CID 130176744

IUPAC1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(C(F)c1ccc(-c2ccc(N3CCN(c4ccc(C(O)C(F)(F)F)nc4)CC3)cc2)cn1)C(F)n1cnnn1
InChIInChI=1S/C26H25F5N8O2/c27-22(23(40)25(28)39-15-34-35-36-39)20-7-3-17(13-32-20)16-1-4-18(5-2-16)37-9-11-38(12-10-37)19-6-8-21(33-14-19)24(41)26(29,30)31/h1-8,13-15,22-25,40-41H,9-12H2
InChIKeyMGRZQKJNYDNZBO-UHFFFAOYSA-N
MW576.53 g/mol
LogP3.59
Rot. Bonds8

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

1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (PubChem CID 130176744) has the molecular formula C26H25F5N8O2 and a molecular weight of 576.53 g/mol. Its IUPAC name is 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
PubChem CID130176744
Molecular FormulaC26H25F5N8O2
Molecular Weight576.53 g/mol
Exact Mass576.20
IUPAC Name1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol
SMILESOC(C(F)c1ccc(-c2ccc(N3CCN(c4ccc(C(O)C(F)(F)F)nc4)CC3)cc2)cn1)C(F)n1cnnn1
InChIInChI=1S/C26H25F5N8O2/c27-22(23(40)25(28)39-15-34-35-36-39)20-7-3-17(13-32-20)16-1-4-18(5-2-16)37-9-11-38(12-10-37)19-6-8-21(33-14-19)24(41)26(29,30)31/h1-8,13-15,22-25,40-41H,9-12H2
InChIKeyMGRZQKJNYDNZBO-UHFFFAOYSA-N
XLogP3.59
TPSA116.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.53
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 145964969
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CID 145966128
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CID 145970092

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol (CID 130176744) is 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is OC(C(F)c1ccc(-c2ccc(N3CCN(c4ccc(C(O)C(F)(F)F)nc4)CC3)cc2)cn1)C(F)n1cnnn1.
What is the InChIKey of 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
The InChIKey is MGRZQKJNYDNZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F5N8O2/c27-22(23(40)25(28)39-15-34-35-36-39)20-7-3-17(13-32-20)16-1-4-18(5-2-16)37-9-11-38(12-10-37)19-6-8-21(33-14-19)24(41)26(29,30)31/h1-8,13-15,22-25,40-41H,9-12H2.
What are the key properties of 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol?
1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol has a molecular weight of 576.53 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-1-(tetrazol-1-yl)-3-[5-[4-[4-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]piperazin-1-yl]phenyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 130176744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).