1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

C23H24Cl3F6N3O — CID 87317927

About 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (PubChem CID 87317927) has the molecular formula C23H24Cl3F6N3O and a molecular weight of 578.81 g/mol. Its IUPAC name is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.

Molecular Properties

• Compound Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
• PubChem CID: 87317927
• Molecular Formula: C23H24Cl3F6N3O
• Molecular Weight: 578.81 g/mol
• Exact Mass: 577.09
• IUPAC Name: 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
• SMILES: CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl
• InChI: InChI=1S/C23H23Cl2F6N3O.ClH/c1-33(12-13-7-15(22(26,27)28)10-16(8-13)23(29,30)31)21(35)34(2)20-5-6-32-11-17(20)14-3-4-18(24)19(25)9-14;/h3-4,7-10,17,20,32H,5-6,11-12H2,1-2H3;1H/t17-,20+;/m0./s1
• InChIKey: MABVKZMMKWHLEY-YFUYRHFLSA-N
• XLogP: 7.08
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.81
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?

The IUPAC name of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride (CID 87317927) is 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride.

What is the SMILES notation for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?

The canonical SMILES for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N(C)[C@@H]1CCNC[C@H]1c1ccc(Cl)c(Cl)c1.Cl.

What is the InChIKey of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?

The InChIKey is MABVKZMMKWHLEY-YFUYRHFLSA-N. The full InChI is InChI=1S/C23H23Cl2F6N3O.ClH/c1-33(12-13-7-15(22(26,27)28)10-16(8-13)23(29,30)31)21(35)34(2)20-5-6-32-11-17(20)14-3-4-18(24)19(25)9-14;/h3-4,7-10,17,20,32H,5-6,11-12H2,1-2H3;1H/t17-,20+;/m0./s1.

What are the key properties of 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride?

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride has a molecular weight of 578.81 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride is sourced from PubChem (CID 87317927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).