1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

C20H21ClF3N3O2 — CID 71451882

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESCO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21ClF3N3O2/c1-12(27-29-4)13-6-5-7-14(10-13)19(2,3)26-18(28)25-15-8-9-17(21)16(11-15)20(22,23)24/h5-11H,1-4H3,(H2,25,26,28)/b27-12+
InChIKeyJWOVCCOMDVBTGP-KKMKTNMSSA-N
MW427.85 g/mol
LogP5.79
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (PubChem CID 71451882) has the molecular formula C20H21ClF3N3O2 and a molecular weight of 427.85 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
PubChem CID71451882
Molecular FormulaC20H21ClF3N3O2
Molecular Weight427.85 g/mol
Exact Mass427.13
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea
SMILESCO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H21ClF3N3O2/c1-12(27-29-4)13-6-5-7-14(10-13)19(2,3)26-18(28)25-15-8-9-17(21)16(11-15)20(22,23)24/h5-11H,1-4H3,(H2,25,26,28)/b27-12+
InChIKeyJWOVCCOMDVBTGP-KKMKTNMSSA-N
XLogP5.79
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea (CID 71451882) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is CO/N=C(\C)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
The InChIKey is JWOVCCOMDVBTGP-KKMKTNMSSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2/c1-12(27-29-4)13-6-5-7-14(10-13)19(2,3)26-18(28)25-15-8-9-17(21)16(11-15)20(22,23)24/h5-11H,1-4H3,(H2,25,26,28)/b27-12+.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea has a molecular weight of 427.85 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-[3-[(E)-N-methoxy-C-methylcarbonimidoyl]phenyl]propan-2-yl]urea is sourced from PubChem (CID 71451882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).