N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

C28H24F3N5O3S — CID 68525584

IUPACN-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nccs4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O3S/c29-28(30,31)21-5-1-19(2-6-21)26(37)34-22-7-10-24(33-17-22)39-23-8-3-20(4-9-23)27(38)36-14-12-35(13-15-36)18-25-32-11-16-40-25/h1-11,16-17H,12-15,18H2,(H,34,37)
InChIKeyXBVODZYGQCHCRU-UHFFFAOYSA-N
MW567.59 g/mol
LogP5.56
Rot. Bonds7

About N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide

N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (PubChem CID 68525584) has the molecular formula C28H24F3N5O3S and a molecular weight of 567.59 g/mol. Its IUPAC name is N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
PubChem CID68525584
Molecular FormulaC28H24F3N5O3S
Molecular Weight567.59 g/mol
Exact Mass567.16
IUPAC NameN-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nccs4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H24F3N5O3S/c29-28(30,31)21-5-1-19(2-6-21)26(37)34-22-7-10-24(33-17-22)39-23-8-3-20(4-9-23)27(38)36-14-12-35(13-15-36)18-25-32-11-16-40-25/h1-11,16-17H,12-15,18H2,(H,34,37)
InChIKeyXBVODZYGQCHCRU-UHFFFAOYSA-N
XLogP5.56
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.59
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide (CID 68525584) is N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is O=C(Nc1ccc(Oc2ccc(C(=O)N3CCN(Cc4nccs4)CC3)cc2)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
The InChIKey is XBVODZYGQCHCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O3S/c29-28(30,31)21-5-1-19(2-6-21)26(37)34-22-7-10-24(33-17-22)39-23-8-3-20(4-9-23)27(38)36-14-12-35(13-15-36)18-25-32-11-16-40-25/h1-11,16-17H,12-15,18H2,(H,34,37).
What are the key properties of N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide?
N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide has a molecular weight of 567.59 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[4-(1,3-thiazol-2-ylmethyl)piperazine-1-carbonyl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 68525584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).