(2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

C24H27ClF2N4O2 — CID 53357540

IUPAC(2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cc(Cl)ccc1N1CCC(O[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H27ClF2N4O2/c1-16-11-18(25)3-6-23(16)30-9-7-20(8-10-30)33-17(2)24(32,13-31-15-28-14-29-31)21-5-4-19(26)12-22(21)27/h3-6,11-12,14-15,17,20,32H,7-10,13H2,1-2H3/t17-,24-/m1/s1
InChIKeyAFOIVZDTXXSEPA-MZNJEOGPSA-N
MW476.96 g/mol
LogP4.48
Rot. Bonds7

About (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 53357540) has the molecular formula C24H27ClF2N4O2 and a molecular weight of 476.96 g/mol. Its IUPAC name is (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID53357540
Molecular FormulaC24H27ClF2N4O2
Molecular Weight476.96 g/mol
Exact Mass476.18
IUPAC Name(2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCc1cc(Cl)ccc1N1CCC(O[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H27ClF2N4O2/c1-16-11-18(25)3-6-23(16)30-9-7-20(8-10-30)33-17(2)24(32,13-31-15-28-14-29-31)21-5-4-19(26)12-22(21)27/h3-6,11-12,14-15,17,20,32H,7-10,13H2,1-2H3/t17-,24-/m1/s1
InChIKeyAFOIVZDTXXSEPA-MZNJEOGPSA-N
XLogP4.48
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-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-[1-(2,4-difluorophenyl)piperidin-4-yl]oxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357542
(2R,3R)-3-[1-(5-chloro-2-pyridinyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357418
(2R,3R)-3-[4-(2,4-dichlorophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371230
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
3-[(4-chlorophenyl)methoxy]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10982104
(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358382
(2R,3R)-3-(5-chloro-3-methylindazol-2-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11998992
4-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]phenyl]-2-[(2S,3S)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazol-3-one
CID 10122200
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67370957
2-(2,5-difluorophenyl)-3-(oxan-2-yloxy)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 18367686
(2R,3R)-2-(2,4-difluorophenyl)-3-[methyl-(1-phenylpiperidin-4-yl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358493
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 53357540) is (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is Cc1cc(Cl)ccc1N1CCC(O[C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is AFOIVZDTXXSEPA-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H27ClF2N4O2/c1-16-11-18(25)3-6-23(16)30-9-7-20(8-10-30)33-17(2)24(32,13-31-15-28-14-29-31)21-5-4-19(26)12-22(21)27/h3-6,11-12,14-15,17,20,32H,7-10,13H2,1-2H3/t17-,24-/m1/s1.
What are the key properties of (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 476.96 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]oxy-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 53357540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).