1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde

C29H31ClF5N5O — CID 167108663

About 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde

1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 167108663) has the molecular formula C29H31ClF5N5O and a molecular weight of 596.04 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
• PubChem CID: 167108663
• Molecular Formula: C29H31ClF5N5O
• Molecular Weight: 596.04 g/mol
• Exact Mass: 595.21
• IUPAC Name: 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde
• SMILES: O=Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CCC(F)F)CC4)cc3)C2)c1C(F)(F)F
• InChI: InChI=1S/C29H31ClF5N5O/c30-22-5-8-25(20-3-6-23(7-4-20)38-14-12-37(13-15-38)11-9-27(31)32)26(16-22)39-10-1-2-24(18-39)40-28(29(33,34)35)21(19-41)17-36-40/h3-8,16-17,19,24,27H,1-2,9-15,18H2
• InChIKey: ZWBDGLKLSSQYGA-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 44.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.04
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
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-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?

The IUPAC name of 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 167108663) is 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde.

What is the SMILES notation for 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?

The canonical SMILES for 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde is O=Cc1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CCC(F)F)CC4)cc3)C2)c1C(F)(F)F.

What is the InChIKey of 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?

The InChIKey is ZWBDGLKLSSQYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF5N5O/c30-22-5-8-25(20-3-6-23(7-4-20)38-14-12-37(13-15-38)11-9-27(31)32)26(16-22)39-10-1-2-24(18-39)40-28(29(33,34)35)21(19-41)17-36-40/h3-8,16-17,19,24,27H,1-2,9-15,18H2.

What are the key properties of 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde?

1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 596.04 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-2-[4-[4-(3,3-difluoropropyl)piperazin-1-yl]phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 167108663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).