1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

C27H27Cl2F4N3O2 — CID 87318206

IUPAC1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F.Cl
InChIInChI=1S/C27H26ClF4N3O2.ClH/c1-34(23-13-14-33-16-22(23)18-5-10-21(29)11-6-18)26(36)35(2)24-15-19(17-3-8-20(28)9-4-17)7-12-25(24)37-27(30,31)32;/h3-12,15,22-23,33H,13-14,16H2,1-2H3;1H/t22-,23+;/m0./s1
InChIKeyKWVRKNFJUGRDSZ-PEADMDKFSA-N
MW572.43 g/mol
LogP7.10
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (PubChem CID 87318206) has the molecular formula C27H27Cl2F4N3O2 and a molecular weight of 572.43 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
PubChem CID87318206
Molecular FormulaC27H27Cl2F4N3O2
Molecular Weight572.43 g/mol
Exact Mass571.14
IUPAC Name1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
SMILESCN(C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F.Cl
InChIInChI=1S/C27H26ClF4N3O2.ClH/c1-34(23-13-14-33-16-22(23)18-5-10-21(29)11-6-18)26(36)35(2)24-15-19(17-3-8-20(28)9-4-17)7-12-25(24)37-27(30,31)32;/h3-12,15,22-23,33H,13-14,16H2,1-2H3;1H/t22-,23+;/m0./s1
InChIKeyKWVRKNFJUGRDSZ-PEADMDKFSA-N
XLogP7.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.43
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The IUPAC name of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (CID 87318206) is 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The canonical SMILES for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is CN(C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(F)cc1)c1cc(-c2ccc(Cl)cc2)ccc1OC(F)(F)F.Cl.
What is the InChIKey of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
The InChIKey is KWVRKNFJUGRDSZ-PEADMDKFSA-N. The full InChI is InChI=1S/C27H26ClF4N3O2.ClH/c1-34(23-13-14-33-16-22(23)18-5-10-21(29)11-6-18)26(36)35(2)24-15-19(17-3-8-20(28)9-4-17)7-12-25(24)37-27(30,31)32;/h3-12,15,22-23,33H,13-14,16H2,1-2H3;1H/t22-,23+;/m0./s1.
What are the key properties of 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?
1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride has a molecular weight of 572.43 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-2-(trifluoromethoxy)phenyl]-3-[(3R,4R)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is sourced from PubChem (CID 87318206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).