[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C20H16Cl3F3N4O2 — CID 1482605

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C([C@@H]1CC(c2c(Cl)cccc2Cl)=NO1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H16Cl3F3N4O2/c21-12-2-1-3-13(22)17(12)15-9-16(32-28-15)19(31)30-6-4-29(5-7-30)18-14(23)8-11(10-27-18)20(24,25)26/h1-3,8,10,16H,4-7,9H2/t16-/m0/s1
InChIKeyMKKARSMKFKMISE-INIZCTEOSA-N
MW507.73 g/mol
LogP4.90
Rot. Bonds3

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 1482605) has the molecular formula C20H16Cl3F3N4O2 and a molecular weight of 507.73 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID1482605
Molecular FormulaC20H16Cl3F3N4O2
Molecular Weight507.73 g/mol
Exact Mass506.03
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESO=C([C@@H]1CC(c2c(Cl)cccc2Cl)=NO1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H16Cl3F3N4O2/c21-12-2-1-3-13(22)17(12)15-9-16(32-28-15)19(31)30-6-4-29(5-7-30)18-14(23)8-11(10-27-18)20(24,25)26/h1-3,8,10,16H,4-7,9H2/t16-/m0/s1
InChIKeyMKKARSMKFKMISE-INIZCTEOSA-N
XLogP4.90
TPSA58.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.73
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 1482605) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is O=C([C@@H]1CC(c2c(Cl)cccc2Cl)=NO1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is MKKARSMKFKMISE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16Cl3F3N4O2/c21-12-2-1-3-13(22)17(12)15-9-16(32-28-15)19(31)30-6-4-29(5-7-30)18-14(23)8-11(10-27-18)20(24,25)26/h1-3,8,10,16H,4-7,9H2/t16-/m0/s1.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 507.73 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[(5S)-3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 1482605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).