4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile

C33H27F4N7O — CID 137407183

IUPAC4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1
InChIInChI=1S/C33H27F4N7O/c34-27-8-11-29(30(35)17-27)32(45,20-44-21-40-41-42-44)33(36,37)31-12-7-26(19-39-31)24-5-3-23(4-6-24)25-13-15-43(16-14-25)28-9-1-22(18-38)2-10-28/h1-12,17,19,21,25,45H,13-16,20H2
InChIKeyBPRNTCGLNGEVOB-UHFFFAOYSA-N
MW613.62 g/mol
LogP5.95
Rot. Bonds8

About 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile

4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile (PubChem CID 137407183) has the molecular formula C33H27F4N7O and a molecular weight of 613.62 g/mol. Its IUPAC name is 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile
PubChem CID137407183
Molecular FormulaC33H27F4N7O
Molecular Weight613.62 g/mol
Exact Mass613.22
IUPAC Name4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1
InChIInChI=1S/C33H27F4N7O/c34-27-8-11-29(30(35)17-27)32(45,20-44-21-40-41-42-44)33(36,37)31-12-7-26(19-39-31)24-5-3-23(4-6-24)25-13-15-43(16-14-25)28-9-1-22(18-38)2-10-28/h1-12,17,19,21,25,45H,13-16,20H2
InChIKeyBPRNTCGLNGEVOB-UHFFFAOYSA-N
XLogP5.95
TPSA103.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile (CID 137407183) is 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(c3ccc(-c4ccc(C(F)(F)C(O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile?
The InChIKey is BPRNTCGLNGEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F4N7O/c34-27-8-11-29(30(35)17-27)32(45,20-44-21-40-41-42-44)33(36,37)31-12-7-26(19-39-31)24-5-3-23(4-6-24)25-13-15-43(16-14-25)28-9-1-22(18-38)2-10-28/h1-12,17,19,21,25,45H,13-16,20H2.
What are the key properties of 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile?
4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile has a molecular weight of 613.62 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 137407183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).