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

C29H30Cl2F3N3O2 — CID 10210351

IUPAC1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H30Cl2F3N3O2/c30-23-15-24(31)17-26(16-23)37-28(38)36-18-22(12-13-35-25-5-1-2-6-25)20-10-8-19(9-11-20)21-4-3-7-27(14-21)39-29(32,33)34/h3-4,7-11,14-17,22,25,35H,1-2,5-6,12-13,18H2,(H2,36,37,38)
InChIKeyTVYIJPQJDGLEQL-UHFFFAOYSA-N
MW580.48 g/mol
LogP8.39
Rot. Bonds10

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

1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea (PubChem CID 10210351) has the molecular formula C29H30Cl2F3N3O2 and a molecular weight of 580.48 g/mol. Its IUPAC name is 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
PubChem CID10210351
Molecular FormulaC29H30Cl2F3N3O2
Molecular Weight580.48 g/mol
Exact Mass579.17
IUPAC Name1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea
SMILESO=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H30Cl2F3N3O2/c30-23-15-24(31)17-26(16-23)37-28(38)36-18-22(12-13-35-25-5-1-2-6-25)20-10-8-19(9-11-20)21-4-3-7-27(14-21)39-29(32,33)34/h3-4,7-11,14-17,22,25,35H,1-2,5-6,12-13,18H2,(H2,36,37,38)
InChIKeyTVYIJPQJDGLEQL-UHFFFAOYSA-N
XLogP8.39
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.48
LogP ≤ 58.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The IUPAC name of 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea (CID 10210351) is 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea is O=C(NCC(CCNC1CCCC1)c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
The InChIKey is TVYIJPQJDGLEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O2/c30-23-15-24(31)17-26(16-23)37-28(38)36-18-22(12-13-35-25-5-1-2-6-25)20-10-8-19(9-11-20)21-4-3-7-27(14-21)39-29(32,33)34/h3-4,7-11,14-17,22,25,35H,1-2,5-6,12-13,18H2,(H2,36,37,38).
What are the key properties of 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea?
1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea has a molecular weight of 580.48 g/mol, XLogP of 8.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentylamino)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]butyl]-3-(3,5-dichlorophenyl)urea is sourced from PubChem (CID 10210351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).