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

C23H26ClF2N5O — CID 138578178

IUPAC(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Nc2ccccc2Cl)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26ClF2N5O/c1-16(30-10-8-18(9-11-30)29-22-5-3-2-4-20(22)24)23(32,13-31-15-27-14-28-31)19-7-6-17(25)12-21(19)26/h2-7,12,14-16,18,29,32H,8-11,13H2,1H3/t16-,23?/m1/s1
InChIKeyDWOVIJZEVTUFOG-ADRQNKRLSA-N
MW461.94 g/mol
LogP4.06
Rot. Bonds7

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

(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 138578178) has the molecular formula C23H26ClF2N5O and a molecular weight of 461.94 g/mol. Its IUPAC name is (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID138578178
Molecular FormulaC23H26ClF2N5O
Molecular Weight461.94 g/mol
Exact Mass461.18
IUPAC Name(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N1CCC(Nc2ccccc2Cl)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26ClF2N5O/c1-16(30-10-8-18(9-11-30)29-22-5-3-2-4-20(22)24)23(32,13-31-15-27-14-28-31)19-7-6-17(25)12-21(19)26/h2-7,12,14-16,18,29,32H,8-11,13H2,1H3/t16-,23?/m1/s1
InChIKeyDWOVIJZEVTUFOG-ADRQNKRLSA-N
XLogP4.06
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.94
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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,3R)-3-(4-benzylpiperidin-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10812352
(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
(2R,3R)-3-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371259
(2R,3R)-3-[4-(cyclopropylmethylidene)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 54025900
4-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-phenylpiperazine-1-carboxamide
CID 15481717
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(2R,3R)-3-(5,6-dichloro-3-ethylindazol-1-yl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644910
(2S,3S)-2-(2,4-difluorophenyl)-3-(4-hexylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67568292
2-(2,4-difluorophenyl)-3-(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 123857305
(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53358991
(2R,3R)-2-(2,4-difluorophenyl)-3-(3-ethylindazol-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 68644859

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 138578178) is (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N1CCC(Nc2ccccc2Cl)CC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is DWOVIJZEVTUFOG-ADRQNKRLSA-N. The full InChI is InChI=1S/C23H26ClF2N5O/c1-16(30-10-8-18(9-11-30)29-22-5-3-2-4-20(22)24)23(32,13-31-15-27-14-28-31)19-7-6-17(25)12-21(19)26/h2-7,12,14-16,18,29,32H,8-11,13H2,1H3/t16-,23?/m1/s1.
What are the key properties of (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 461.94 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 138578178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).