1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid

C33H40ClF2N5O2 — CID 163396894

About 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid

1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid (PubChem CID 163396894) has the molecular formula C33H40ClF2N5O2 and a molecular weight of 612.17 g/mol. Its IUPAC name is 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid.

Molecular Properties

• Compound Name: 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid
• PubChem CID: 163396894
• Molecular Formula: C33H40ClF2N5O2
• Molecular Weight: 612.17 g/mol
• Exact Mass: 611.28
• IUPAC Name: 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid
• SMILES: Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC56CC6)CC4)cc3)C2)c1C(F)F.O=CO
• InChI: InChI=1S/C32H38ClF2N5.CH2O2/c1-22-19-36-40(30(22)31(34)35)27-3-2-12-39(21-27)29-17-25(33)6-9-28(29)23-4-7-26(8-5-23)38-15-13-37(14-16-38)20-24-18-32(24)10-11-32;2-1-3/h4-9,17,19,24,27,31H,2-3,10-16,18,20-21H2,1H3;1H,(H,2,3)
• InChIKey: ZNCLLYSDOVHIAI-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 64.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.17
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid?

The IUPAC name of 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid (CID 163396894) is 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid.

What is the SMILES notation for 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid?

The canonical SMILES for 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid is Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CC5CC56CC6)CC4)cc3)C2)c1C(F)F.O=CO.

What is the InChIKey of 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid?

The InChIKey is ZNCLLYSDOVHIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF2N5.CH2O2/c1-22-19-36-40(30(22)31(34)35)27-3-2-12-39(21-27)29-17-25(33)6-9-28(29)23-4-7-26(8-5-23)38-15-13-37(14-16-38)20-24-18-32(24)10-11-32;2-1-3/h4-9,17,19,24,27,31H,2-3,10-16,18,20-21H2,1H3;1H,(H,2,3).

What are the key properties of 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid?

1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid has a molecular weight of 612.17 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-chloro-2-[3-[5-(difluoromethyl)-4-methylpyrazol-1-yl]piperidin-1-yl]phenyl]phenyl]-4-(spiro[2.2]pentan-2-ylmethyl)piperazine;formic acid is sourced from PubChem (CID 163396894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).