(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

C22H24F3N5O — CID 44538602

IUPAC(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(c2ccc(F)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H24F3N5O/c1-15(29-8-6-16(7-9-29)21-5-3-18(24)11-27-21)22(31,12-30-14-26-13-28-30)19-4-2-17(23)10-20(19)25/h2-5,10-11,13-16,31H,6-9,12H2,1H3/t15-,22-/m1/s1
InChIKeyNARKVTDDABMDIZ-IVZQSRNASA-N
MW431.46 g/mol
LogP3.25
Rot. Bonds6

About (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol

(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 44538602) has the molecular formula C22H24F3N5O and a molecular weight of 431.46 g/mol. Its IUPAC name is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID44538602
Molecular FormulaC22H24F3N5O
Molecular Weight431.46 g/mol
Exact Mass431.19
IUPAC Name(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(c2ccc(F)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H24F3N5O/c1-15(29-8-6-16(7-9-29)21-5-3-18(24)11-27-21)22(31,12-30-14-26-13-28-30)19-4-2-17(23)10-20(19)25/h2-5,10-11,13-16,31H,6-9,12H2,1H3/t15-,22-/m1/s1
InChIKeyNARKVTDDABMDIZ-IVZQSRNASA-N
XLogP3.25
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 44538602) is (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(c2ccc(F)cn2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is NARKVTDDABMDIZ-IVZQSRNASA-N. The full InChI is InChI=1S/C22H24F3N5O/c1-15(29-8-6-16(7-9-29)21-5-3-18(24)11-27-21)22(31,12-30-14-26-13-28-30)19-4-2-17(23)10-20(19)25/h2-5,10-11,13-16,31H,6-9,12H2,1H3/t15-,22-/m1/s1.
What are the key properties of (2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-2-(2,4-difluorophenyl)-3-[4-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 431.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 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-(5-fluoro-2-pyridinyl)piperidin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 44538602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).