2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid

C23H21F3N4O3S — CID 66609339

IUPAC2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C23H21F3N4O3S/c24-15-9-17(25)21(18(26)10-15)29-23(33)28-16-3-1-13(2-4-16)19-11-27-22(34-19)14-5-7-30(8-6-14)12-20(31)32/h1-4,9-11,14H,5-8,12H2,(H,31,32)(H2,28,29,33)
InChIKeyUXXQSMNPMLCIHA-UHFFFAOYSA-N
MW490.51 g/mol
LogP5.14
Rot. Bonds6

About 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid

2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid (PubChem CID 66609339) has the molecular formula C23H21F3N4O3S and a molecular weight of 490.51 g/mol. Its IUPAC name is 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
PubChem CID66609339
Molecular FormulaC23H21F3N4O3S
Molecular Weight490.51 g/mol
Exact Mass490.13
IUPAC Name2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid
SMILESO=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C23H21F3N4O3S/c24-15-9-17(25)21(18(26)10-15)29-23(33)28-16-3-1-13(2-4-16)19-11-27-22(34-19)14-5-7-30(8-6-14)12-20(31)32/h1-4,9-11,14H,5-8,12H2,(H,31,32)(H2,28,29,33)
InChIKeyUXXQSMNPMLCIHA-UHFFFAOYSA-N
XLogP5.14
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.51
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid (CID 66609339) is 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(c2ncc(-c3ccc(NC(=O)Nc4c(F)cc(F)cc4F)cc3)s2)CC1.
What is the InChIKey of 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
The InChIKey is UXXQSMNPMLCIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3S/c24-15-9-17(25)21(18(26)10-15)29-23(33)28-16-3-1-13(2-4-16)19-11-27-22(34-19)14-5-7-30(8-6-14)12-20(31)32/h1-4,9-11,14H,5-8,12H2,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid?
2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid has a molecular weight of 490.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[(2,4,6-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 66609339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).