1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea

C30H30Cl2F3N3O2 — CID 11238695

IUPAC1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C30H30Cl2F3N3O2/c31-22-17-23(32)19-24(18-22)36-29(39)38(27-12-14-37(15-13-27)25-5-1-2-6-25)26-10-8-20(9-11-26)21-4-3-7-28(16-21)40-30(33,34)35/h3-4,7-11,16-19,25,27H,1-2,5-6,12-15H2,(H,36,39)
InChIKeyXGIADJVYGMKVCJ-UHFFFAOYSA-N
MW592.49 g/mol
LogP9.00
Rot. Bonds6

About 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea

1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea (PubChem CID 11238695) has the molecular formula C30H30Cl2F3N3O2 and a molecular weight of 592.49 g/mol. Its IUPAC name is 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea
PubChem CID11238695
Molecular FormulaC30H30Cl2F3N3O2
Molecular Weight592.49 g/mol
Exact Mass591.17
IUPAC Name1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea
SMILESO=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C1CCN(C2CCCC2)CC1
InChIInChI=1S/C30H30Cl2F3N3O2/c31-22-17-23(32)19-24(18-22)36-29(39)38(27-12-14-37(15-13-27)25-5-1-2-6-25)26-10-8-20(9-11-26)21-4-3-7-28(16-21)40-30(33,34)35/h3-4,7-11,16-19,25,27H,1-2,5-6,12-15H2,(H,36,39)
InChIKeyXGIADJVYGMKVCJ-UHFFFAOYSA-N
XLogP9.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.49
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea?
The IUPAC name of 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea (CID 11238695) is 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea.
What is the SMILES notation for 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea?
The canonical SMILES for 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea is O=C(Nc1cc(Cl)cc(Cl)c1)N(c1ccc(-c2cccc(OC(F)(F)F)c2)cc1)C1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea?
The InChIKey is XGIADJVYGMKVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2F3N3O2/c31-22-17-23(32)19-24(18-22)36-29(39)38(27-12-14-37(15-13-27)25-5-1-2-6-25)26-10-8-20(9-11-26)21-4-3-7-28(16-21)40-30(33,34)35/h3-4,7-11,16-19,25,27H,1-2,5-6,12-15H2,(H,36,39).
What are the key properties of 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea?
1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea has a molecular weight of 592.49 g/mol, XLogP of 9.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopentylpiperidin-4-yl)-3-(3,5-dichlorophenyl)-1-[4-[3-(trifluoromethoxy)phenyl]phenyl]urea is sourced from PubChem (CID 11238695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).