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

C34H33F4N7O2 — CID 137407198

IUPAC(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOCCCc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1
InChIInChI=1S/C34H33F4N7O2/c35-27-8-13-30(31(36)20-27)33(47,22-45-23-40-41-42-45)34(37,38)32-14-7-26(21-39-32)25-5-11-29(12-6-25)44-17-15-43(16-18-44)28-9-3-24(4-10-28)2-1-19-46/h3-14,20-21,23,46-47H,1-2,15-19,22H2/t33-/m0/s1
InChIKeyMFPWQKBSCSOLAR-XIFFEERXSA-N
MW647.68 g/mol
LogP4.94
Rot. Bonds11

About (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]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-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 137407198) has the molecular formula C34H33F4N7O2 and a molecular weight of 647.68 g/mol. Its IUPAC name is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]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-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID137407198
Molecular FormulaC34H33F4N7O2
Molecular Weight647.68 g/mol
Exact Mass647.26
IUPAC Name(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOCCCc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1
InChIInChI=1S/C34H33F4N7O2/c35-27-8-13-30(31(36)20-27)33(47,22-45-23-40-41-42-45)34(37,38)32-14-7-26(21-39-32)25-5-11-29(12-6-25)44-17-15-43(16-18-44)28-9-3-24(4-10-28)2-1-19-46/h3-14,20-21,23,46-47H,1-2,15-19,22H2/t33-/m0/s1
InChIKeyMFPWQKBSCSOLAR-XIFFEERXSA-N
XLogP4.94
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.68
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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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-[4-(3-hydroxypropyl)phenyl]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-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol (CID 137407198) is (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]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-[4-(3-hydroxypropyl)phenyl]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-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is OCCCc1ccc(N2CCN(c3ccc(-c4ccc(C(F)(F)[C@](O)(Cn5cnnn5)c5ccc(F)cc5F)nc4)cc3)CC2)cc1.
What is the InChIKey of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is MFPWQKBSCSOLAR-XIFFEERXSA-N. The full InChI is InChI=1S/C34H33F4N7O2/c35-27-8-13-30(31(36)20-27)33(47,22-45-23-40-41-42-45)34(37,38)32-14-7-26(21-39-32)25-5-11-29(12-6-25)44-17-15-43(16-18-44)28-9-3-24(4-10-28)2-1-19-46/h3-14,20-21,23,46-47H,1-2,15-19,22H2/t33-/m0/s1.
What are the key properties of (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]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-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 647.68 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-[5-[4-[4-[4-(3-hydroxypropyl)phenyl]piperazin-1-yl]phenyl]-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 137407198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).