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

C24H28ClF2N5O — CID 53358382

IUPAC(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N(C)C1CCN(c2cccc(Cl)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28ClF2N5O/c1-17(30(2)20-8-10-31(11-9-20)21-5-3-4-18(25)12-21)24(33,14-32-16-28-15-29-32)22-7-6-19(26)13-23(22)27/h3-7,12-13,15-17,20,33H,8-11,14H2,1-2H3/t17-,24-/m1/s1
InChIKeyGQNBAPUHYQHLFH-MZNJEOGPSA-N
MW475.97 g/mol
LogP4.09
Rot. Bonds7

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

(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 53358382) has the molecular formula C24H28ClF2N5O and a molecular weight of 475.97 g/mol. Its IUPAC name is (2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID53358382
Molecular FormulaC24H28ClF2N5O
Molecular Weight475.97 g/mol
Exact Mass475.20
IUPAC Name(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESC[C@@H](N(C)C1CCN(c2cccc(Cl)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C24H28ClF2N5O/c1-17(30(2)20-8-10-31(11-9-20)21-5-3-4-18(25)12-21)24(33,14-32-16-28-15-29-32)22-7-6-19(26)13-23(22)27/h3-7,12-13,15-17,20,33H,8-11,14H2,1-2H3/t17-,24-/m1/s1
InChIKeyGQNBAPUHYQHLFH-MZNJEOGPSA-N
XLogP4.09
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 54.09
H-Bond Donors ≤ 51
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
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511
(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
(2R,3R)-2-(2,4-difluorophenyl)-3-[1,3-dioxolan-2-ylmethyl(methyl)amino]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 11793368
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
(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)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
(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
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-[1-(2,4-difluorophenyl)piperidin-4-yl]oxy-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 53357542
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
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of (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) is (2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is C[C@@H](N(C)C1CCN(c2cccc(Cl)c2)CC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of (2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is GQNBAPUHYQHLFH-MZNJEOGPSA-N. The full InChI is InChI=1S/C24H28ClF2N5O/c1-17(30(2)20-8-10-31(11-9-20)21-5-3-4-18(25)12-21)24(33,14-32-16-28-15-29-32)22-7-6-19(26)13-23(22)27/h3-7,12-13,15-17,20,33H,8-11,14H2,1-2H3/t17-,24-/m1/s1.
What are the key properties of (2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol?
(2R,3R)-3-[[1-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 475.97 g/mol, XLogP of 4.09, 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-(3-chlorophenyl)piperidin-4-yl]-methylamino]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 53358382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).