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

C25H28Cl2FN3O — CID 10238814

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H28Cl2FN3O/c26-20-5-3-4-19(16-20)18-6-9-22(10-7-18)31(15-14-30-12-1-2-13-30)25(32)29-21-8-11-24(28)23(27)17-21/h3-6,8,11,16-17,22H,1-2,7,9-10,12-15H2,(H,29,32)
InChIKeyXHBFZBWKAZJPDC-UHFFFAOYSA-N
MW476.42 g/mol
LogP6.70
Rot. Bonds6

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

3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 10238814) has the molecular formula C25H28Cl2FN3O and a molecular weight of 476.42 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID10238814
Molecular FormulaC25H28Cl2FN3O
Molecular Weight476.42 g/mol
Exact Mass475.16
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H28Cl2FN3O/c26-20-5-3-4-19(16-20)18-6-9-22(10-7-18)31(15-14-30-12-1-2-13-30)25(32)29-21-8-11-24(28)23(27)17-21/h3-6,8,11,16-17,22H,1-2,7,9-10,12-15H2,(H,29,32)
InChIKeyXHBFZBWKAZJPDC-UHFFFAOYSA-N
XLogP6.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.42
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 10238814) is 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)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-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is O=C(Nc1ccc(F)c(Cl)c1)N(CCN1CCCC1)C1CC=C(c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is XHBFZBWKAZJPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O/c26-20-5-3-4-19(16-20)18-6-9-22(10-7-18)31(15-14-30-12-1-2-13-30)25(32)29-21-8-11-24(28)23(27)17-21/h3-6,8,11,16-17,22H,1-2,7,9-10,12-15H2,(H,29,32).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 476.42 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 10238814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).