(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C25H28F2N10O3 — CID 3007892

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnnc1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N10O3/c1-18(25(38,15-35-17-28-16-29-35)22-7-2-19(26)14-23(22)27)36-24(30-31-32-36)8-9-33-10-12-34(13-11-33)20-3-5-21(6-4-20)37(39)40/h2-7,14,16-18,38H,8-13,15H2,1H3/t18-,25+/m0/s1
InChIKeyKCCOEJVTWRMWKN-AVRWGWEMSA-N
MW554.56 g/mol
LogP1.96
Rot. Bonds10

About (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 3007892) has the molecular formula C25H28F2N10O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID3007892
Molecular FormulaC25H28F2N10O3
Molecular Weight554.56 g/mol
Exact Mass554.23
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnnc1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28F2N10O3/c1-18(25(38,15-35-17-28-16-29-35)22-7-2-19(26)14-23(22)27)36-24(30-31-32-36)8-9-33-10-12-34(13-11-33)20-3-5-21(6-4-20)37(39)40/h2-7,14,16-18,38H,8-13,15H2,1H3/t18-,25+/m0/s1
InChIKeyKCCOEJVTWRMWKN-AVRWGWEMSA-N
XLogP1.96
TPSA144.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 3007892) is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@H](n1nnnc1CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is KCCOEJVTWRMWKN-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H28F2N10O3/c1-18(25(38,15-35-17-28-16-29-35)22-7-2-19(26)14-23(22)27)36-24(30-31-32-36)8-9-33-10-12-34(13-11-33)20-3-5-21(6-4-20)37(39)40/h2-7,14,16-18,38H,8-13,15H2,1H3/t18-,25+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 554.56 g/mol, XLogP of 1.96, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 3007892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).