4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

C39H40ClF2N9O3 — CID 130176795

IUPAC4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6nccn6)c6cccc(Cl)c6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C39H40ClF2N9O3/c1-3-35(27(2)52)51-37(53)49(26-46-51)34-14-12-33(13-15-34)48-21-19-47(20-22-48)32-10-7-28(8-11-32)29-9-16-36(43-24-29)39(41,42)38(54,25-50-44-17-18-45-50)30-5-4-6-31(40)23-30/h4-18,23-24,26-27,35,52,54H,3,19-22,25H2,1-2H3/t27-,35-,38?/m0/s1
InChIKeyXAWIAZNAZQSPAP-VFKKRZCPSA-N
MW756.26 g/mol
LogP5.68
Rot. Bonds12

About 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one

4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (PubChem CID 130176795) has the molecular formula C39H40ClF2N9O3 and a molecular weight of 756.26 g/mol. Its IUPAC name is 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
PubChem CID130176795
Molecular FormulaC39H40ClF2N9O3
Molecular Weight756.26 g/mol
Exact Mass755.29
IUPAC Name4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one
SMILESCC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6nccn6)c6cccc(Cl)c6)nc5)cc4)CC3)cc2)c1=O
InChIInChI=1S/C39H40ClF2N9O3/c1-3-35(27(2)52)51-37(53)49(26-46-51)34-14-12-33(13-15-34)48-21-19-47(20-22-48)32-10-7-28(8-11-32)29-9-16-36(43-24-29)39(41,42)38(54,25-50-44-17-18-45-50)30-5-4-6-31(40)23-30/h4-18,23-24,26-27,35,52,54H,3,19-22,25H2,1-2H3/t27-,35-,38?/m0/s1
InChIKeyXAWIAZNAZQSPAP-VFKKRZCPSA-N
XLogP5.68
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.26
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-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-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one (CID 130176795) is 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(-c5ccc(C(F)(F)C(O)(Cn6nccn6)c6cccc(Cl)c6)nc5)cc4)CC3)cc2)c1=O.
What is the InChIKey of 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
The InChIKey is XAWIAZNAZQSPAP-VFKKRZCPSA-N. The full InChI is InChI=1S/C39H40ClF2N9O3/c1-3-35(27(2)52)51-37(53)49(26-46-51)34-14-12-33(13-15-34)48-21-19-47(20-22-48)32-10-7-28(8-11-32)29-9-16-36(43-24-29)39(41,42)38(54,25-50-44-17-18-45-50)30-5-4-6-31(40)23-30/h4-18,23-24,26-27,35,52,54H,3,19-22,25H2,1-2H3/t27-,35-,38?/m0/s1.
What are the key properties of 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one?
4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one has a molecular weight of 756.26 g/mol, XLogP of 5.68, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[6-[2-(3-chlorophenyl)-1,1-difluoro-2-hydroxy-3-(triazol-2-yl)propyl]-3-pyridinyl]phenyl]piperazin-1-yl]phenyl]-2-[(2S,3S)-2-hydroxypentan-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 130176795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).