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

C23H26F3N5O — CID 122613619

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Nc2ccc(F)cc2)CC1)[C@](O)(Cn1ccnn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F3N5O/c1-16(30-11-8-20(9-12-30)28-19-5-2-17(24)3-6-19)23(32,15-31-13-10-27-29-31)21-7-4-18(25)14-22(21)26/h2-7,10,13-14,16,20,28,32H,8-9,11-12,15H2,1H3/t16-,23-/m1/s1
InChIKeyLCEYXFIXSLVYBC-WAIKUNEKSA-N
MW445.49 g/mol
LogP3.55
Rot. Bonds7

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

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol (PubChem CID 122613619) has the molecular formula C23H26F3N5O and a molecular weight of 445.49 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol
PubChem CID122613619
Molecular FormulaC23H26F3N5O
Molecular Weight445.49 g/mol
Exact Mass445.21
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Nc2ccc(F)cc2)CC1)[C@](O)(Cn1ccnn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26F3N5O/c1-16(30-11-8-20(9-12-30)28-19-5-2-17(24)3-6-19)23(32,15-31-13-10-27-29-31)21-7-4-18(25)14-22(21)26/h2-7,10,13-14,16,20,28,32H,8-9,11-12,15H2,1H3/t16-,23-/m1/s1
InChIKeyLCEYXFIXSLVYBC-WAIKUNEKSA-N
XLogP3.55
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol (CID 122613619) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Nc2ccc(F)cc2)CC1)[C@](O)(Cn1ccnn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol?
The InChIKey is LCEYXFIXSLVYBC-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H26F3N5O/c1-16(30-11-8-20(9-12-30)28-19-5-2-17(24)3-6-19)23(32,15-31-13-10-27-29-31)21-7-4-18(25)14-22(21)26/h2-7,10,13-14,16,20,28,32H,8-9,11-12,15H2,1H3/t16-,23-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol has a molecular weight of 445.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(4-fluoroanilino)piperidin-1-yl]-1-(triazol-1-yl)butan-2-ol is sourced from PubChem (CID 122613619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).