2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C24H30F2N6O2 — CID 25130439

IUPAC2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)Oc1cccc(N2CCN(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C24H30F2N6O2/c1-17(2)34-23-6-4-5-22(29-23)31-11-9-30(10-12-31)18(3)24(33,14-32-16-27-15-28-32)20-8-7-19(25)13-21(20)26/h4-8,13,15-18,33H,9-12,14H2,1-3H3
InChIKeyXCLSIKZSVDVASY-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.84
Rot. Bonds8

About 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 25130439) has the molecular formula C24H30F2N6O2 and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID25130439
Molecular FormulaC24H30F2N6O2
Molecular Weight472.54 g/mol
Exact Mass472.24
IUPAC Name2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)Oc1cccc(N2CCN(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1
InChIInChI=1S/C24H30F2N6O2/c1-17(2)34-23-6-4-5-22(29-23)31-11-9-30(10-12-31)18(3)24(33,14-32-16-27-15-28-32)20-8-7-19(25)13-21(20)26/h4-8,13,15-18,33H,9-12,14H2,1-3H3
InChIKeyXCLSIKZSVDVASY-UHFFFAOYSA-N
XLogP2.84
TPSA79.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-(3-(4-(3,5-difluoro-2-methylphenoxy)piperidin-1-yl)-5-methyl-4H-1,2,4-triazol-4-yl)-2-methoxypyridine
CID 46225048
2-(2,4-Difluorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 44409786
3-Fluoro-14-methyl-7-oxa-10,14,18,19,22-pentazapentacyclo[13.5.2.210,13.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
CID 118975168
(9S)-3-fluoro-17-methyl-7,11-dioxa-14,17,21,22,25-pentazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
CID 130354019
(9S,15S)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 130354022
(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
CID 130354023
3-Fluoro-14-methyl-7-oxa-11,14,18,19,22-pentazapentacyclo[13.5.2.28,11.12,6.018,21]pentacosa-1(21),2,4,6(25),15(22),16,19-heptaene
CID 130354037
2-(2,4-Difluorophenyl)-1-[methyl-[[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 178072355
2-(2,4-Difluorophenyl)-1-[methyl-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]amino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 178072396
2-(2,4-Difluorophenyl)-1-[[5-(4-methoxyphenyl)-2-pyridinyl]methyl-methylamino]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 178072408
2-(2,4-Difluorophenyl)-1,1-difluoro-3-(1,2,4-triazol-1-yl)-1-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl]propan-2-ol
CID 53497377
2-(2,4-Difluorophenyl)-1-[4-[4-(4-pyridylmethoxy)phenyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol
CID 12003996

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 25130439) is 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)Oc1cccc(N2CCN(C(C)C(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)n1.
What is the InChIKey of 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is XCLSIKZSVDVASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O2/c1-17(2)34-23-6-4-5-22(29-23)31-11-9-30(10-12-31)18(3)24(33,14-32-16-27-15-28-32)20-8-7-19(25)13-21(20)26/h4-8,13,15-18,33H,9-12,14H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 472.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-3-[4-(6-propan-2-yloxy-2-pyridinyl)piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 25130439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).