3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid

C24H29F6N3O5 — CID 151927976

IUPAC3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid
SMILESCC(C)(C)c1c(N2CCN(C(=O)C(F)(F)F)CC2)ccc(C(=O)O)c1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C24H29F6N3O5/c1-22(2,3)17-16(31-8-10-32(11-9-31)20(36)23(25,26)27)5-4-15(19(34)35)18(17)33(21(37)24(28,29)30)14-6-12-38-13-7-14/h4-5,14H,6-13H2,1-3H3,(H,34,35)
InChIKeySYEMDSZOFSJNMB-UHFFFAOYSA-N
MW553.50 g/mol
LogP3.97
Rot. Bonds4

About 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid

3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid (PubChem CID 151927976) has the molecular formula C24H29F6N3O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid
PubChem CID151927976
Molecular FormulaC24H29F6N3O5
Molecular Weight553.50 g/mol
Exact Mass553.20
IUPAC Name3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid
SMILESCC(C)(C)c1c(N2CCN(C(=O)C(F)(F)F)CC2)ccc(C(=O)O)c1N(C(=O)C(F)(F)F)C1CCOCC1
InChIInChI=1S/C24H29F6N3O5/c1-22(2,3)17-16(31-8-10-32(11-9-31)20(36)23(25,26)27)5-4-15(19(34)35)18(17)33(21(37)24(28,29)30)14-6-12-38-13-7-14/h4-5,14H,6-13H2,1-3H3,(H,34,35)
InChIKeySYEMDSZOFSJNMB-UHFFFAOYSA-N
XLogP3.97
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid (CID 151927976) is 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid is CC(C)(C)c1c(N2CCN(C(=O)C(F)(F)F)CC2)ccc(C(=O)O)c1N(C(=O)C(F)(F)F)C1CCOCC1.
What is the InChIKey of 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid?
The InChIKey is SYEMDSZOFSJNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6N3O5/c1-22(2,3)17-16(31-8-10-32(11-9-31)20(36)23(25,26)27)5-4-15(19(34)35)18(17)33(21(37)24(28,29)30)14-6-12-38-13-7-14/h4-5,14H,6-13H2,1-3H3,(H,34,35).
What are the key properties of 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid?
3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid has a molecular weight of 553.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 151927976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).