3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

C26H28ClFN4O — CID 10310772

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C26H28ClFN4O/c27-24-17-22(8-11-25(24)28)30-26(33)32(15-14-31-12-1-2-13-31)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-29/h3-6,8,11,16-17,23H,1-2,7,9-10,12-15H2,(H,30,33)
InChIKeyUTJCQPIKWKOHIS-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.92
Rot. Bonds6

About 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 10310772) has the molecular formula C26H28ClFN4O and a molecular weight of 466.99 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID10310772
Molecular FormulaC26H28ClFN4O
Molecular Weight466.99 g/mol
Exact Mass466.19
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1cccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C26H28ClFN4O/c27-24-17-22(8-11-25(24)28)30-26(33)32(15-14-31-12-1-2-13-31)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-29/h3-6,8,11,16-17,23H,1-2,7,9-10,12-15H2,(H,30,33)
InChIKeyUTJCQPIKWKOHIS-UHFFFAOYSA-N
XLogP5.92
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 10310772) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is UTJCQPIKWKOHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN4O/c27-24-17-22(8-11-25(24)28)30-26(33)32(15-14-31-12-1-2-13-31)23-9-6-20(7-10-23)21-5-3-4-19(16-21)18-29/h3-6,8,11,16-17,23H,1-2,7,9-10,12-15H2,(H,30,33).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 466.99 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-cyanophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 10310772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).