3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea

C19H19Cl2FN6O2 — CID 89039284

IUPAC3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
SMILESCC(C)N(O)C(=O)NCc1ccc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C19H19Cl2FN6O2/c1-10(2)28(30)19(29)23-9-12-5-4-11(6-16(12)22)14-7-13(20)8-15(21)17(14)18-24-26-27(3)25-18/h4-8,10,30H,9H2,1-3H3,(H,23,29)
InChIKeyCXUHCKHDTADIDK-UHFFFAOYSA-N
MW453.31 g/mol
LogP4.30
Rot. Bonds5

About 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea

3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea (PubChem CID 89039284) has the molecular formula C19H19Cl2FN6O2 and a molecular weight of 453.31 g/mol. Its IUPAC name is 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
PubChem CID89039284
Molecular FormulaC19H19Cl2FN6O2
Molecular Weight453.31 g/mol
Exact Mass452.09
IUPAC Name3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
SMILESCC(C)N(O)C(=O)NCc1ccc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F
InChIInChI=1S/C19H19Cl2FN6O2/c1-10(2)28(30)19(29)23-9-12-5-4-11(6-16(12)22)14-7-13(20)8-15(21)17(14)18-24-26-27(3)25-18/h4-8,10,30H,9H2,1-3H3,(H,23,29)
InChIKeyCXUHCKHDTADIDK-UHFFFAOYSA-N
XLogP4.30
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.31
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[3,5-dichloro-2-(N-ethylidenecarbamimidoyl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea
CID 91035095
1-tert-butyl-3-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]methyl]-1-hydroxyurea
CID 46230940
tert-butyl N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamate
CID 67979243
3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea
CID 89039237
N-[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]oxetane-3-carboxamide
CID 57382922
N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide
CID 149070767
N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 160824910
N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]piperazine-1-carboxamide
CID 46884034
4-N-[[4-[3,5-dichloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-N-prop-1-en-2-yl-1,2,5-oxadiazole-3,4-diamine
CID 89039265
1-[[4-[5-chloro-3-fluoro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2-fluorophenyl]methyl]-3-[(2-methylpyrimidine-5-carbonyl)amino]urea
CID 70858904
(2S)-2-amino-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylpentanamide
CID 110482526
5-(3,5-dichlorophenyl)-2-methyltetrazole
CID 2730559

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
The IUPAC name of 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea (CID 89039284) is 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea.
What is the SMILES notation for 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
The canonical SMILES for 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea is CC(C)N(O)C(=O)NCc1ccc(-c2cc(Cl)cc(Cl)c2-c2nnn(C)n2)cc1F.
What is the InChIKey of 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
The InChIKey is CXUHCKHDTADIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2FN6O2/c1-10(2)28(30)19(29)23-9-12-5-4-11(6-16(12)22)14-7-13(20)8-15(21)17(14)18-24-26-27(3)25-18/h4-8,10,30H,9H2,1-3H3,(H,23,29).
What are the key properties of 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea?
3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea has a molecular weight of 453.31 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3,5-dichloro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]methyl]-1-hydroxy-1-propan-2-ylurea is sourced from PubChem (CID 89039284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).