1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea

C22H23F2N9O3 — CID 10625168

IUPAC1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea
SMILESC[C@@H](N(CCO)C(=O)Nc1ccc(-n2cnnn2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N9O3/c1-15(22(36,11-31-13-25-12-27-31)19-7-2-16(23)10-20(19)24)32(8-9-34)21(35)28-17-3-5-18(6-4-17)33-14-26-29-30-33/h2-7,10,12-15,34,36H,8-9,11H2,1H3,(H,28,35)/t15-,22-/m1/s1
InChIKeyXZDLNFPQRMJUSV-IVZQSRNASA-N
MW499.48 g/mol
LogP1.33
Rot. Bonds9

About 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea

1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea (PubChem CID 10625168) has the molecular formula C22H23F2N9O3 and a molecular weight of 499.48 g/mol. Its IUPAC name is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea
PubChem CID10625168
Molecular FormulaC22H23F2N9O3
Molecular Weight499.48 g/mol
Exact Mass499.19
IUPAC Name1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea
SMILESC[C@@H](N(CCO)C(=O)Nc1ccc(-n2cnnn2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N9O3/c1-15(22(36,11-31-13-25-12-27-31)19-7-2-16(23)10-20(19)24)32(8-9-34)21(35)28-17-3-5-18(6-4-17)33-14-26-29-30-33/h2-7,10,12-15,34,36H,8-9,11H2,1H3,(H,28,35)/t15-,22-/m1/s1
InChIKeyXZDLNFPQRMJUSV-IVZQSRNASA-N
XLogP1.33
TPSA147.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea (CID 10625168) is 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea is C[C@@H](N(CCO)C(=O)Nc1ccc(-n2cnnn2)cc1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea?
The InChIKey is XZDLNFPQRMJUSV-IVZQSRNASA-N. The full InChI is InChI=1S/C22H23F2N9O3/c1-15(22(36,11-31-13-25-12-27-31)19-7-2-16(23)10-20(19)24)32(8-9-34)21(35)28-17-3-5-18(6-4-17)33-14-26-29-30-33/h2-7,10,12-15,34,36H,8-9,11H2,1H3,(H,28,35)/t15-,22-/m1/s1.
What are the key properties of 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea?
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea has a molecular weight of 499.48 g/mol, XLogP of 1.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-1-(2-hydroxyethyl)-3-[4-(tetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 10625168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).