1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

C29H32ClF2N5O3 — CID 163396812

About 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163396812) has the molecular formula C29H32ClF2N5O3 and a molecular weight of 572.06 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 163396812
• Molecular Formula: C29H32ClF2N5O3
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.22
• IUPAC Name: 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C5COC5)CC4)cc3)C2)c1C(F)F
• InChI: InChI=1S/C29H32ClF2N5O3/c30-20-5-8-24(19-3-6-21(7-4-19)34-10-12-35(13-11-34)23-17-40-18-23)26(14-20)36-9-1-2-22(16-36)37-27(28(31)32)25(15-33-37)29(38)39/h3-8,14-15,22-23,28H,1-2,9-13,16-18H2,(H,38,39)
• InChIKey: WVOFZNDLPVYLTP-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 74.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid (CID 163396812) is 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(C5COC5)CC4)cc3)C2)c1C(F)F.

What is the InChIKey of 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is WVOFZNDLPVYLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF2N5O3/c30-20-5-8-24(19-3-6-21(7-4-19)34-10-12-35(13-11-34)23-17-40-18-23)26(14-20)36-9-1-2-22(16-36)37-27(28(31)32)25(15-33-37)29(38)39/h3-8,14-15,22-23,28H,1-2,9-13,16-18H2,(H,38,39).

What are the key properties of 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid?

1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 572.06 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(difluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163396812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).