1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea

C20H21Cl2F2N3O2 — CID 134090746

IUPAC1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea
SMILESCCCC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2F2N3O2/c1-4-7-20(2,3)27(18(28)12-8-13(21)10-14(22)9-12)26-19(29)25-17-11-15(23)5-6-16(17)24/h5-6,8-11H,4,7H2,1-3H3,(H2,25,26,29)
InChIKeyMQRYJIDWECYODB-UHFFFAOYSA-N
MW444.31 g/mol
LogP6.03
Rot. Bonds5

About 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea

1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea (PubChem CID 134090746) has the molecular formula C20H21Cl2F2N3O2 and a molecular weight of 444.31 g/mol. Its IUPAC name is 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea
PubChem CID134090746
Molecular FormulaC20H21Cl2F2N3O2
Molecular Weight444.31 g/mol
Exact Mass443.10
IUPAC Name1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea
SMILESCCCC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2F2N3O2/c1-4-7-20(2,3)27(18(28)12-8-13(21)10-14(22)9-12)26-19(29)25-17-11-15(23)5-6-16(17)24/h5-6,8-11H,4,7H2,1-3H3,(H2,25,26,29)
InChIKeyMQRYJIDWECYODB-UHFFFAOYSA-N
XLogP6.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.31
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea?
The IUPAC name of 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea (CID 134090746) is 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea.
What is the SMILES notation for 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea?
The canonical SMILES for 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea is CCCC(C)(C)N(NC(=O)Nc1cc(F)ccc1F)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea?
The InChIKey is MQRYJIDWECYODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3O2/c1-4-7-20(2,3)27(18(28)12-8-13(21)10-14(22)9-12)26-19(29)25-17-11-15(23)5-6-16(17)24/h5-6,8-11H,4,7H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea?
1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea has a molecular weight of 444.31 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichlorobenzoyl)-(2-methylpentan-2-yl)amino]-3-(2,5-difluorophenyl)urea is sourced from PubChem (CID 134090746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).