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

C23H26BrF2N5O — CID 53358991

IUPAC(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](NC1CCN(c2ccc(Br)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26BrF2N5O/c1-16(29-19-8-10-30(11-9-19)20-5-2-17(24)3-6-20)23(32,13-31-15-27-14-28-31)21-7-4-18(25)12-22(21)26/h2-7,12,14-16,19,29,32H,8-11,13H2,1H3/t16-,23-/m1/s1
InChIKeyAEUQMVALYXWGLQ-WAIKUNEKSA-N
MW506.40 g/mol
LogP3.85
Rot. Bonds7

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

(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 53358991) has the molecular formula C23H26BrF2N5O and a molecular weight of 506.40 g/mol. Its IUPAC name is (2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID53358991
Molecular FormulaC23H26BrF2N5O
Molecular Weight506.40 g/mol
Exact Mass505.13
IUPAC Name(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](NC1CCN(c2ccc(Br)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H26BrF2N5O/c1-16(29-19-8-10-30(11-9-19)20-5-2-17(24)3-6-20)23(32,13-31-15-27-14-28-31)21-7-4-18(25)12-22(21)26/h2-7,12,14-16,19,29,32H,8-11,13H2,1H3/t16-,23-/m1/s1
InChIKeyAEUQMVALYXWGLQ-WAIKUNEKSA-N
XLogP3.85
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[4-(4-bromophenoxy)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 67371259
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(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-(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-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
4-[4-[4-(4-chlorophenyl)piperazin-1-yl]phenyl]-2-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1,2,4-triazole-3-thione
CID 10282649
(3R)-3-[4-(2-chloroanilino)piperidin-1-yl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 138578178
2-amino-N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-fluorobenzamide
CID 10692655
tert-butyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]amino]carbamate
CID 11717915

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (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) is (2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-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-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](NC1CCN(c2ccc(Br)cc2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is AEUQMVALYXWGLQ-WAIKUNEKSA-N. The full InChI is InChI=1S/C23H26BrF2N5O/c1-16(29-19-8-10-30(11-9-19)20-5-2-17(24)3-6-20)23(32,13-31-15-27-14-28-31)21-7-4-18(25)12-22(21)26/h2-7,12,14-16,19,29,32H,8-11,13H2,1H3/t16-,23-/m1/s1.
What are the key properties of (2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 506.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[1-(4-bromophenyl)piperidin-4-yl]amino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 53358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).