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

C25H28ClF2N9O — CID 3007895

IUPAC(2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnnc1CCN1CCN(c2cccc(Cl)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28ClF2N9O/c1-18(25(38,15-36-17-29-16-30-36)22-6-5-20(27)14-23(22)28)37-24(31-32-33-37)7-8-34-9-11-35(12-10-34)21-4-2-3-19(26)13-21/h2-6,13-14,16-18,38H,7-12,15H2,1H3/t18-,25+/m0/s1
InChIKeyXIDAAVMDEAGUNY-AVRWGWEMSA-N
MW544.01 g/mol
LogP2.71
Rot. Bonds9

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

(2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 3007895) has the molecular formula C25H28ClF2N9O and a molecular weight of 544.01 g/mol. Its IUPAC name is (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID3007895
Molecular FormulaC25H28ClF2N9O
Molecular Weight544.01 g/mol
Exact Mass543.21
IUPAC Name(2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnnc1CCN1CCN(c2cccc(Cl)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H28ClF2N9O/c1-18(25(38,15-36-17-29-16-30-36)22-6-5-20(27)14-23(22)28)37-24(31-32-33-37)7-8-34-9-11-35(12-10-34)21-4-2-3-19(26)13-21/h2-6,13-14,16-18,38H,7-12,15H2,1H3/t18-,25+/m0/s1
InChIKeyXIDAAVMDEAGUNY-AVRWGWEMSA-N
XLogP2.71
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.01
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 3007895) is (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@H](n1nnnc1CCN1CCN(c2cccc(Cl)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is XIDAAVMDEAGUNY-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H28ClF2N9O/c1-18(25(38,15-36-17-29-16-30-36)22-6-5-20(27)14-23(22)28)37-24(31-32-33-37)7-8-34-9-11-35(12-10-34)21-4-2-3-19(26)13-21/h2-6,13-14,16-18,38H,7-12,15H2,1H3/t18-,25+/m0/s1.
What are the key properties of (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 544.01 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 3007895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).