phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone

C23H22F3N3OS — CID 56682654

IUPACphenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C23H22F3N3OS/c24-23(25,26)18-8-6-16(7-9-18)21(20-14-27-15-31-20)28-19-10-12-29(13-11-19)22(30)17-4-2-1-3-5-17/h1-9,14-15,19,21,28H,10-13H2
InChIKeyCCTYRSIADIKYGO-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.15
Rot. Bonds5

About phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone

phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone (PubChem CID 56682654) has the molecular formula C23H22F3N3OS and a molecular weight of 445.51 g/mol. Its IUPAC name is phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
PubChem CID56682654
Molecular FormulaC23H22F3N3OS
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC Namephenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1
InChIInChI=1S/C23H22F3N3OS/c24-23(25,26)18-8-6-16(7-9-18)21(20-14-27-15-31-20)28-19-10-12-29(13-11-19)22(30)17-4-2-1-3-5-17/h1-9,14-15,19,21,28H,10-13H2
InChIKeyCCTYRSIADIKYGO-UHFFFAOYSA-N
XLogP5.15
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
The IUPAC name of phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone (CID 56682654) is phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone is O=C(c1ccccc1)N1CCC(NC(c2ccc(C(F)(F)F)cc2)c2cncs2)CC1.
What is the InChIKey of phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
The InChIKey is CCTYRSIADIKYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3OS/c24-23(25,26)18-8-6-16(7-9-18)21(20-14-27-15-31-20)28-19-10-12-29(13-11-19)22(30)17-4-2-1-3-5-17/h1-9,14-15,19,21,28H,10-13H2.
What are the key properties of phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone?
phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone has a molecular weight of 445.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[[1,3-thiazol-5-yl-[4-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 56682654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).