(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

C22H24F9N3O4 — CID 122530003

IUPAC(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2cc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H24F9N3O4/c23-20(24,25)15-8-13(9-16(10-15)34-3-1-2-14(12-34)17(35)36)11-32-4-6-33(7-5-32)19(37)38-18(21(26,27)28)22(29,30)31/h8-10,14,18H,1-7,11-12H2,(H,35,36)/t14-/m1/s1
InChIKeySBZHBKSZOCPSJY-CQSZACIVSA-N
MW565.43 g/mol
LogP4.75
Rot. Bonds5

About (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid

(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 122530003) has the molecular formula C22H24F9N3O4 and a molecular weight of 565.43 g/mol. Its IUPAC name is (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID122530003
Molecular FormulaC22H24F9N3O4
Molecular Weight565.43 g/mol
Exact Mass565.16
IUPAC Name(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(c2cc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H24F9N3O4/c23-20(24,25)15-8-13(9-16(10-15)34-3-1-2-14(12-34)17(35)36)11-32-4-6-33(7-5-32)19(37)38-18(21(26,27)28)22(29,30)31/h8-10,14,18H,1-7,11-12H2,(H,35,36)/t14-/m1/s1
InChIKeySBZHBKSZOCPSJY-CQSZACIVSA-N
XLogP4.75
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid (CID 122530003) is (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(c2cc(CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is SBZHBKSZOCPSJY-CQSZACIVSA-N. The full InChI is InChI=1S/C22H24F9N3O4/c23-20(24,25)15-8-13(9-16(10-15)34-3-1-2-14(12-34)17(35)36)11-32-4-6-33(7-5-32)19(37)38-18(21(26,27)28)22(29,30)31/h8-10,14,18H,1-7,11-12H2,(H,35,36)/t14-/m1/s1.
What are the key properties of (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid?
(3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 565.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122530003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).