3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

C25H32ClFN4OS — CID 11518814

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCNCc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C25H32ClFN4OS/c1-28-17-21-9-11-24(33-21)18-4-7-20(8-5-18)31(15-14-30-12-2-3-13-30)25(32)29-19-6-10-23(27)22(26)16-19/h4,6,9-11,16,20,28H,2-3,5,7-8,12-15,17H2,1H3,(H,29,32)
InChIKeyCWBISTJEDWOEKO-UHFFFAOYSA-N
MW491.08 g/mol
LogP5.83
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea

3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 11518814) has the molecular formula C25H32ClFN4OS and a molecular weight of 491.08 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID11518814
Molecular FormulaC25H32ClFN4OS
Molecular Weight491.08 g/mol
Exact Mass490.20
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCNCc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1
InChIInChI=1S/C25H32ClFN4OS/c1-28-17-21-9-11-24(33-21)18-4-7-20(8-5-18)31(15-14-30-12-2-3-13-30)25(32)29-19-6-10-23(27)22(26)16-19/h4,6,9-11,16,20,28H,2-3,5,7-8,12-15,17H2,1H3,(H,29,32)
InChIKeyCWBISTJEDWOEKO-UHFFFAOYSA-N
XLogP5.83
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.08
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 11518814) is 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is CNCc1ccc(C2=CCC(N(CCN3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is CWBISTJEDWOEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClFN4OS/c1-28-17-21-9-11-24(33-21)18-4-7-20(8-5-18)31(15-14-30-12-2-3-13-30)25(32)29-19-6-10-23(27)22(26)16-19/h4,6,9-11,16,20,28H,2-3,5,7-8,12-15,17H2,1H3,(H,29,32).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea?
3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 491.08 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-[5-(methylaminomethyl)thiophen-2-yl]cyclohex-3-en-1-yl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 11518814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).