1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one

C23H22ClF3N4O2 — CID 39717257

IUPAC1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C23H22ClF3N4O2/c24-18-13-17(23(25,26)27)14-29-22(18)31-11-9-30(10-12-31)21(32)8-4-7-20-28-15-19(33-20)16-5-2-1-3-6-16/h1-3,5-6,13-15H,4,7-12H2
InChIKeyKGPHZCXVDKCXEO-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.08
Rot. Bonds6

About 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (PubChem CID 39717257) has the molecular formula C23H22ClF3N4O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
PubChem CID39717257
Molecular FormulaC23H22ClF3N4O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC Name1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
SMILESO=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C23H22ClF3N4O2/c24-18-13-17(23(25,26)27)14-29-22(18)31-11-9-30(10-12-31)21(32)8-4-7-20-28-15-19(33-20)16-5-2-1-3-6-16/h1-3,5-6,13-15H,4,7-12H2
InChIKeyKGPHZCXVDKCXEO-UHFFFAOYSA-N
XLogP5.08
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The IUPAC name of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one (CID 39717257) is 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one.
What is the SMILES notation for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The canonical SMILES for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is O=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
The InChIKey is KGPHZCXVDKCXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2/c24-18-13-17(23(25,26)27)14-29-22(18)31-11-9-30(10-12-31)21(32)8-4-7-20-28-15-19(33-20)16-5-2-1-3-6-16/h1-3,5-6,13-15H,4,7-12H2.
What are the key properties of 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one?
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one has a molecular weight of 478.90 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-(5-phenyl-1,3-oxazol-2-yl)butan-1-one is sourced from PubChem (CID 39717257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).