1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea

C28H30Cl2FN3O — CID 10142464

IUPAC1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(F)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H30Cl2FN3O/c29-23-15-24(30)17-27(16-23)34-28(35)33-18-22(12-13-32-26-6-1-2-7-26)20-10-8-19(9-11-20)21-4-3-5-25(31)14-21/h3-5,8-11,14-17,22,26,32H,1-2,6-7,12-13,18H2,(H2,33,34,35)
InChIKeyFWQVEPLQUPRTLH-UHFFFAOYSA-N
MW514.47 g/mol
LogP7.63
Rot. Bonds9

About 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea

1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10142464) has the molecular formula C28H30Cl2FN3O and a molecular weight of 514.47 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10142464
Molecular FormulaC28H30Cl2FN3O
Molecular Weight514.47 g/mol
Exact Mass513.17
IUPAC Name1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(F)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C28H30Cl2FN3O/c29-23-15-24(30)17-27(16-23)34-28(35)33-18-22(12-13-32-26-6-1-2-7-26)20-10-8-19(9-11-20)21-4-3-5-25(31)14-21/h3-5,8-11,14-17,22,26,32H,1-2,6-7,12-13,18H2,(H2,33,34,35)
InChIKeyFWQVEPLQUPRTLH-UHFFFAOYSA-N
XLogP7.63
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea (CID 10142464) is 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea is O=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(F)c2)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is FWQVEPLQUPRTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O/c29-23-15-24(30)17-27(16-23)34-28(35)33-18-22(12-13-32-26-6-1-2-7-26)20-10-8-19(9-11-20)21-4-3-5-25(31)14-21/h3-5,8-11,14-17,22,26,32H,1-2,6-7,12-13,18H2,(H2,33,34,35).
What are the key properties of 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 514.47 g/mol, XLogP of 7.63, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-[4-(3-fluorophenyl)phenyl]butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10142464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).