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

C23H21F2N5O2S — CID 5481911

IUPACN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N5O2S/c1-14-20(33-22(28-14)16-6-4-3-5-7-16)21(31)29-15(2)23(32,11-30-13-26-12-27-30)18-9-8-17(24)10-19(18)25/h3-10,12-13,15,32H,11H2,1-2H3,(H,29,31)/t15-,23-/m1/s1
InChIKeyVHNZYNYVWRXYKT-IQMFZBJNSA-N
MW469.52 g/mol
LogP3.69
Rot. Bonds7

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

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 5481911) has the molecular formula C23H21F2N5O2S and a molecular weight of 469.52 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]-4-methyl-2-phenyl-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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID5481911
Molecular FormulaC23H21F2N5O2S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC NameN-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)N[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C23H21F2N5O2S/c1-14-20(33-22(28-14)16-6-4-3-5-7-16)21(31)29-15(2)23(32,11-30-13-26-12-27-30)18-9-8-17(24)10-19(18)25/h3-10,12-13,15,32H,11H2,1-2H3,(H,29,31)/t15-,23-/m1/s1
InChIKeyVHNZYNYVWRXYKT-IQMFZBJNSA-N
XLogP3.69
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-4-methyl-2-phenyl-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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 5481911) is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-2-phenyl-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]-4-methyl-2-phenyl-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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is VHNZYNYVWRXYKT-IQMFZBJNSA-N. The full InChI is InChI=1S/C23H21F2N5O2S/c1-14-20(33-22(28-14)16-6-4-3-5-7-16)21(31)29-15(2)23(32,11-30-13-26-12-27-30)18-9-8-17(24)10-19(18)25/h3-10,12-13,15,32H,11H2,1-2H3,(H,29,31)/t15-,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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 469.52 g/mol, XLogP of 3.69, 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]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 5481911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).