1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea

C24H21Cl2F4N3O — CID 73317531

IUPAC1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(Cc1cccc(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21Cl2F4N3O/c1-14(2)32-22(34)33-23(21-7-6-19(26)13-31-21,12-15-4-3-5-18(25)8-15)16-9-17(24(28,29)30)11-20(27)10-16/h3-11,13-14H,12H2,1-2H3,(H2,32,33,34)
InChIKeyGHURYECQSIWAHX-UHFFFAOYSA-N
MW514.35 g/mol
LogP6.74
Rot. Bonds6

About 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea

1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea (PubChem CID 73317531) has the molecular formula C24H21Cl2F4N3O and a molecular weight of 514.35 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
PubChem CID73317531
Molecular FormulaC24H21Cl2F4N3O
Molecular Weight514.35 g/mol
Exact Mass513.10
IUPAC Name1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC(Cc1cccc(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21Cl2F4N3O/c1-14(2)32-22(34)33-23(21-7-6-19(26)13-31-21,12-15-4-3-5-18(25)8-15)16-9-17(24(28,29)30)11-20(27)10-16/h3-11,13-14H,12H2,1-2H3,(H2,32,33,34)
InChIKeyGHURYECQSIWAHX-UHFFFAOYSA-N
XLogP6.74
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.35
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea (CID 73317531) is 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NC(Cc1cccc(Cl)c1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
The InChIKey is GHURYECQSIWAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2F4N3O/c1-14(2)32-22(34)33-23(21-7-6-19(26)13-31-21,12-15-4-3-5-18(25)8-15)16-9-17(24(28,29)30)11-20(27)10-16/h3-11,13-14H,12H2,1-2H3,(H2,32,33,34).
What are the key properties of 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea?
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea has a molecular weight of 514.35 g/mol, XLogP of 6.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 73317531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).