4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

C36H34F4N10O — CID 137411343

IUPAC4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@H](Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C36H34F4N10O/c1-24(2)50-35(51)49(23-43-50)30-11-9-29(10-12-30)47-17-15-46(16-18-47)28-7-3-25(4-8-28)26-5-14-34(41-20-26)36(39,40)32(21-48-22-42-44-45-48)31-13-6-27(37)19-33(31)38/h3-14,19-20,22-24,32H,15-18,21H2,1-2H3/t32-/m1/s1
InChIKeyWUHKBFRPMWKESQ-JGCGQSQUSA-N
MW698.73 g/mol
LogP5.84
Rot. Bonds10

About 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one

4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 137411343) has the molecular formula C36H34F4N10O and a molecular weight of 698.73 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
PubChem CID137411343
Molecular FormulaC36H34F4N10O
Molecular Weight698.73 g/mol
Exact Mass698.29
IUPAC Name4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one
SMILESCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@H](Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C36H34F4N10O/c1-24(2)50-35(51)49(23-43-50)30-11-9-29(10-12-30)47-17-15-46(16-18-47)28-7-3-25(4-8-28)26-5-14-34(41-20-26)36(39,40)32(21-48-22-42-44-45-48)31-13-6-27(37)19-33(31)38/h3-14,19-20,22-24,32H,15-18,21H2,1-2H3/t32-/m1/s1
InChIKeyWUHKBFRPMWKESQ-JGCGQSQUSA-N
XLogP5.84
TPSA102.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.73
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one (CID 137411343) is 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is CC(C)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)[C@H](Cn6cnnn6)c6ccc(F)cc6F)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is WUHKBFRPMWKESQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H34F4N10O/c1-24(2)50-35(51)49(23-43-50)30-11-9-29(10-12-30)47-17-15-46(16-18-47)28-7-3-25(4-8-28)26-5-14-34(41-20-26)36(39,40)32(21-48-22-42-44-45-48)31-13-6-27(37)19-33(31)38/h3-14,19-20,22-24,32H,15-18,21H2,1-2H3/t32-/m1/s1.
What are the key properties of 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one?
4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 698.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[6-[(2S)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 137411343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).