1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

C29H37ClF3N5O — CID 167460142

About 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide

1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (PubChem CID 167460142) has the molecular formula C29H37ClF3N5O and a molecular weight of 564.10 g/mol. Its IUPAC name is 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
• PubChem CID: 167460142
• Molecular Formula: C29H37ClF3N5O
• Molecular Weight: 564.10 g/mol
• Exact Mass: 563.26
• IUPAC Name: 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc(C3CCN(CC4CC5(CCNCC5)C4)CC3)cn2)CCC1
• InChI: InChI=1S/C29H37ClF3N5O/c30-24-14-23(29(31,32)33)2-3-25(24)36-26(39)28(6-1-7-28)38-19-22(17-35-38)21-4-12-37(13-5-21)18-20-15-27(16-20)8-10-34-11-9-27/h2-3,14,17,19-21,34H,1,4-13,15-16,18H2,(H,36,39)
• InChIKey: OUMBYXZVPDJNGH-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.10
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

The IUPAC name of 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide (CID 167460142) is 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

The canonical SMILES for 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1Cl)C1(n2cc(C3CCN(CC4CC5(CCNCC5)C4)CC3)cn2)CCC1.

What is the InChIKey of 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

The InChIKey is OUMBYXZVPDJNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClF3N5O/c30-24-14-23(29(31,32)33)2-3-25(24)36-26(39)28(6-1-7-28)38-19-22(17-35-38)21-4-12-37(13-5-21)18-20-15-27(16-20)8-10-34-11-9-27/h2-3,14,17,19-21,34H,1,4-13,15-16,18H2,(H,36,39).

What are the key properties of 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide?

1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide has a molecular weight of 564.10 g/mol, XLogP of 6.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(7-azaspiro[3.5]nonan-2-ylmethyl)piperidin-4-yl]pyrazol-1-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 167460142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).