(2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C32H33ClF2N6O — CID 71589967

IUPAC(2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCN(Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C32H33ClF2N6O/c1-23(32(42,20-41-22-36-21-37-41)29-11-10-27(34)16-30(29)35)39-14-12-38(13-15-39)18-25-19-40(31-5-3-2-4-28(25)31)17-24-6-8-26(33)9-7-24/h2-11,16,19,21-23,42H,12-15,17-18,20H2,1H3/t23-,32-/m1/s1
InChIKeyVEOGIECJFBDCQL-JIYROHSKSA-N
MW591.11 g/mol
LogP5.31
Rot. Bonds9

About (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 71589967) has the molecular formula C32H33ClF2N6O and a molecular weight of 591.11 g/mol. Its IUPAC name is (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID71589967
Molecular FormulaC32H33ClF2N6O
Molecular Weight591.11 g/mol
Exact Mass590.24
IUPAC Name(2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCN(Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C32H33ClF2N6O/c1-23(32(42,20-41-22-36-21-37-41)29-11-10-27(34)16-30(29)35)39-14-12-38(13-15-39)18-25-19-40(31-5-3-2-4-28(25)31)17-24-6-8-26(33)9-7-24/h2-11,16,19,21-23,42H,12-15,17-18,20H2,1H3/t23-,32-/m1/s1
InChIKeyVEOGIECJFBDCQL-JIYROHSKSA-N
XLogP5.31
TPSA62.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol with MolForge

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Related Compounds

(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoroindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998646
(2R,3R)-3-(5-chloroindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998648
(2R,3R)-3-(5-chloro-3-methyl-indazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998883
(2R,3R)-2-(2,4-difluorophenyl)-3-indazol-1-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 16727944
2-(4-Chlorophenyl)-1,1,1-trifluoro-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]propan-2-ol
CID 136980503
(1S)-1-(4-chlorophenyl)-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032920
1-[4-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridyl]phenyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 16074067
(2R,3R)-2-(2,4-difluorophenyl)-3-(5-fluoroindazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998647
(2R,3R)-3-(5-chloroindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998649
(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyridin-4-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77846857
(2R,3R)-2-(2,4-difluorophenyl)-3-(2-pyridin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77846946
(2R,3R)-2-(2,4-difluorophenyl)-3-[2-(6-fluoro-3-pyridinyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 77846948

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 71589967) is (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCN(Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is VEOGIECJFBDCQL-JIYROHSKSA-N. The full InChI is InChI=1S/C32H33ClF2N6O/c1-23(32(42,20-41-22-36-21-37-41)29-11-10-27(34)16-30(29)35)39-14-12-38(13-15-39)18-25-19-40(31-5-3-2-4-28(25)31)17-24-6-8-26(33)9-7-24/h2-11,16,19,21-23,42H,12-15,17-18,20H2,1H3/t23-,32-/m1/s1.
What are the key properties of (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 591.11 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]piperazin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 71589967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).