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

C25H29F2N9O — CID 3007889

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnc(CCN2CCN(c3ccccc3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H29F2N9O/c1-19(25(37,16-35-18-28-17-29-35)22-8-7-20(26)15-23(22)27)36-31-24(30-32-36)9-10-33-11-13-34(14-12-33)21-5-3-2-4-6-21/h2-8,15,17-19,37H,9-14,16H2,1H3/t19-,25+/m0/s1
InChIKeyFSUNIKKRXAUNRX-UQBPGWFLSA-N
MW509.57 g/mol
LogP2.06
Rot. Bonds9

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

(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 3007889) has the molecular formula C25H29F2N9O and a molecular weight of 509.57 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-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-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID3007889
Molecular FormulaC25H29F2N9O
Molecular Weight509.57 g/mol
Exact Mass509.25
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@H](n1nnc(CCN2CCN(c3ccccc3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C25H29F2N9O/c1-19(25(37,16-35-18-28-17-29-35)22-8-7-20(26)15-23(22)27)36-31-24(30-32-36)9-10-33-11-13-34(14-12-33)21-5-3-2-4-6-21/h2-8,15,17-19,37H,9-14,16H2,1H3/t19-,25+/m0/s1
InChIKeyFSUNIKKRXAUNRX-UQBPGWFLSA-N
XLogP2.06
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-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-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 3007889) is (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-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-phenylpiperazin-1-yl)ethyl]tetrazol-2-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-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@H](n1nnc(CCN2CCN(c3ccccc3)CC2)n1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is FSUNIKKRXAUNRX-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H29F2N9O/c1-19(25(37,16-35-18-28-17-29-35)22-8-7-20(26)15-23(22)27)36-31-24(30-32-36)9-10-33-11-13-34(14-12-33)21-5-3-2-4-6-21/h2-8,15,17-19,37H,9-14,16H2,1H3/t19-,25+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 509.57 g/mol, XLogP of 2.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-[5-[2-(4-phenylpiperazin-1-yl)ethyl]tetrazol-2-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 3007889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).