1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea

C27H23ClF3N7O2 — CID 10460651

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea (PubChem CID 10460651) has the molecular formula C27H23ClF3N7O2 and a molecular weight of 569.98 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea
• PubChem CID: 10460651
• Molecular Formula: C27H23ClF3N7O2
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.16
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea
• SMILES: O=C(Nc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)c(-c2nn[nH]n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H23ClF3N7O2/c28-23-11-9-19(15-22(23)27(29,30)31)33-26(40)32-18-8-10-20(21(14-18)24-34-36-37-35-24)16-4-6-17(7-5-16)25(39)38-12-2-1-3-13-38/h4-11,14-15H,1-3,12-13H2,(H2,32,33,40)(H,34,35,36,37)
• InChIKey: HKZGKBXLDUHZNS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 115.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea (CID 10460651) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea is O=C(Nc1ccc(-c2ccc(C(=O)N3CCCCC3)cc2)c(-c2nn[nH]n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea?

The InChIKey is HKZGKBXLDUHZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N7O2/c28-23-11-9-19(15-22(23)27(29,30)31)33-26(40)32-18-8-10-20(21(14-18)24-34-36-37-35-24)16-4-6-17(7-5-16)25(39)38-12-2-1-3-13-38/h4-11,14-15H,1-3,12-13H2,(H2,32,33,40)(H,34,35,36,37).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea has a molecular weight of 569.98 g/mol, XLogP of 6.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(piperidine-1-carbonyl)phenyl]-3-(2H-tetrazol-5-yl)phenyl]urea is sourced from PubChem (CID 10460651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).