1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C30H33ClF3N5O4 — CID 163396939

About 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 163396939) has the molecular formula C30H33ClF3N5O4 and a molecular weight of 620.07 g/mol. Its IUPAC name is 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 163396939
• Molecular Formula: C30H33ClF3N5O4
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.22
• IUPAC Name: 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: CC(C)OC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)O)c4C(F)(F)F)C3)cc2)CC1
• InChI: InChI=1S/C30H33ClF3N5O4/c1-19(2)43-29(42)37-14-12-36(13-15-37)22-8-5-20(6-9-22)24-10-7-21(31)16-26(24)38-11-3-4-23(18-38)39-27(30(32,33)34)25(17-35-39)28(40)41/h5-10,16-17,19,23H,3-4,11-15,18H2,1-2H3,(H,40,41)
• InChIKey: FSKUHVIIKXSONC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	6.43
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-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 163396939) is 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CC(C)OC(=O)N1CCN(c2ccc(-c3ccc(Cl)cc3N3CCCC(n4ncc(C(=O)O)c4C(F)(F)F)C3)cc2)CC1.

What is the InChIKey of 1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is FSKUHVIIKXSONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N5O4/c1-19(2)43-29(42)37-14-12-36(13-15-37)22-8-5-20(6-9-22)24-10-7-21(31)16-26(24)38-11-3-4-23(18-38)39-27(30(32,33)34)25(17-35-39)28(40)41/h5-10,16-17,19,23H,3-4,11-15,18H2,1-2H3,(H,40,41).

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

1-[1-[5-chloro-2-[4-(4-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 620.07 g/mol, XLogP of 6.43, 6 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-propan-2-yloxycarbonylpiperazin-1-yl)phenyl]phenyl]piperidin-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 163396939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).