N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C23H20F3N5O2S — CID 5481909

IUPACN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H20F3N5O2S/c1-13-20(34-22(29-13)15-3-5-16(24)6-4-15)21(32)30-14(2)23(33,10-31-12-27-11-28-31)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,33H,10H2,1-2H3,(H,30,32)/t14-,23-/m1/s1
InChIKeyGGHAJSXTGHXAEA-QKFKETGDSA-N
MW487.51 g/mol
LogP3.83
Rot. Bonds7

About N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 5481909) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID5481909
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC NameN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H20F3N5O2S/c1-13-20(34-22(29-13)15-3-5-16(24)6-4-15)21(32)30-14(2)23(33,10-31-12-27-11-28-31)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,33H,10H2,1-2H3,(H,30,32)/t14-,23-/m1/s1
InChIKeyGGHAJSXTGHXAEA-QKFKETGDSA-N
XLogP3.83
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 5481909) is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is GGHAJSXTGHXAEA-QKFKETGDSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c1-13-20(34-22(29-13)15-3-5-16(24)6-4-15)21(32)30-14(2)23(33,10-31-12-27-11-28-31)18-8-7-17(25)9-19(18)26/h3-9,11-12,14,33H,10H2,1-2H3,(H,30,32)/t14-,23-/m1/s1.
What are the key properties of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 487.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 5481909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).