3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol

C26H22F3N3OS — CID 53495927

IUPAC3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4ccc(C(F)(F)F)nc4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C26H22F3N3OS/c1-24(33)14-25(30,15-24)19-10-7-16(8-11-19)21-22(17-5-3-2-4-6-17)34-23(32-21)18-9-12-20(31-13-18)26(27,28)29/h2-13,33H,14-15,30H2,1H3
InChIKeySVVUCBFCNNHEHH-UHFFFAOYSA-N
MW481.54 g/mol
LogP6.26
Rot. Bonds4

About 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol

3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (PubChem CID 53495927) has the molecular formula C26H22F3N3OS and a molecular weight of 481.54 g/mol. Its IUPAC name is 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
PubChem CID53495927
Molecular FormulaC26H22F3N3OS
Molecular Weight481.54 g/mol
Exact Mass481.14
IUPAC Name3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol
SMILESCC1(O)CC(N)(c2ccc(-c3nc(-c4ccc(C(F)(F)F)nc4)sc3-c3ccccc3)cc2)C1
InChIInChI=1S/C26H22F3N3OS/c1-24(33)14-25(30,15-24)19-10-7-16(8-11-19)21-22(17-5-3-2-4-6-17)34-23(32-21)18-9-12-20(31-13-18)26(27,28)29/h2-13,33H,14-15,30H2,1H3
InChIKeySVVUCBFCNNHEHH-UHFFFAOYSA-N
XLogP6.26
TPSA72.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol (CID 53495927) is 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is CC1(O)CC(N)(c2ccc(-c3nc(-c4ccc(C(F)(F)F)nc4)sc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
The InChIKey is SVVUCBFCNNHEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3OS/c1-24(33)14-25(30,15-24)19-10-7-16(8-11-19)21-22(17-5-3-2-4-6-17)34-23(32-21)18-9-12-20(31-13-18)26(27,28)29/h2-13,33H,14-15,30H2,1H3.
What are the key properties of 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol?
3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol has a molecular weight of 481.54 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-3-[4-[5-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 53495927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).