tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate

C28H31F3N4O3S — CID 66609479

IUPACtert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C28H31F3N4O3S/c1-16(26(36)38-28(2,3)4)35-11-9-18(10-12-35)25-32-15-24(39-25)17-5-7-19(8-6-17)33-27(37)34-23-14-21(30)20(29)13-22(23)31/h5-8,13-16,18H,9-12H2,1-4H3,(H2,33,34,37)
InChIKeyLUKBPLQKCNECMO-UHFFFAOYSA-N
MW560.64 g/mol
LogP6.78
Rot. Bonds6

About tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate

tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (PubChem CID 66609479) has the molecular formula C28H31F3N4O3S and a molecular weight of 560.64 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
PubChem CID66609479
Molecular FormulaC28H31F3N4O3S
Molecular Weight560.64 g/mol
Exact Mass560.21
IUPAC Nametert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1
InChIInChI=1S/C28H31F3N4O3S/c1-16(26(36)38-28(2,3)4)35-11-9-18(10-12-35)25-32-15-24(39-25)17-5-7-19(8-6-17)33-27(37)34-23-14-21(30)20(29)13-22(23)31/h5-8,13-16,18H,9-12H2,1-4H3,(H2,33,34,37)
InChIKeyLUKBPLQKCNECMO-UHFFFAOYSA-N
XLogP6.78
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (CID 66609479) is tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is CC(C(=O)OC(C)(C)C)N1CCC(c2ncc(-c3ccc(NC(=O)Nc4cc(F)c(F)cc4F)cc3)s2)CC1.
What is the InChIKey of tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
The InChIKey is LUKBPLQKCNECMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3S/c1-16(26(36)38-28(2,3)4)35-11-9-18(10-12-35)25-32-15-24(39-25)17-5-7-19(8-6-17)33-27(37)34-23-14-21(30)20(29)13-22(23)31/h5-8,13-16,18H,9-12H2,1-4H3,(H2,33,34,37).
What are the key properties of tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate has a molecular weight of 560.64 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-[4-[(2,4,5-trifluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 66609479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).