6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

C27H29F3N4O4 — CID 66600910

IUPAC6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCC(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)CC1
InChIInChI=1S/C27H29F3N4O4/c28-27(29,30)20-5-1-18(2-6-20)3-8-24(35)33-11-9-21(10-12-33)32-13-15-34(16-14-32)25(36)19-4-7-22-23(17-19)38-26(37)31-22/h1-2,4-7,17,21H,3,8-16H2,(H,31,37)
InChIKeyAVICPFDUHMVURS-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.52
Rot. Bonds5

About 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one

6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 66600910) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID66600910
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCC(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)CC1
InChIInChI=1S/C27H29F3N4O4/c28-27(29,30)20-5-1-18(2-6-20)3-8-24(35)33-11-9-21(10-12-33)32-13-15-34(16-14-32)25(36)19-4-7-22-23(17-19)38-26(37)31-22/h1-2,4-7,17,21H,3,8-16H2,(H,31,37)
InChIKeyAVICPFDUHMVURS-UHFFFAOYSA-N
XLogP3.52
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
3-[4-[4-(4-Acetylphenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 8128871
6-[3-(4-Benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 14556336
benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25264721
(3,5-dichlorophenyl)methyl 4-[4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 49763912
3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-6-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-3H-benzooxazol-2-one
CID 19437835
6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629991
2-Benzoxazolinone, 3-methyl-6-((4-(alpha,alpha,alpha-trifluoro-m-tolyl)-4-piperazinyl)acetyl)-
CID 54893
6-Benzoyl-3-(2-dimethylamino-ethyl)-3H-benzooxazol-2-one
CID 10662728
3-(2-Piperidin-1-yl-ethyl)-6-propionyl-3H-benzooxazol-2-one
CID 10733148

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 66600910) is 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(CCc1ccc(C(F)(F)F)cc1)N1CCC(N2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)CC1.
What is the InChIKey of 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is AVICPFDUHMVURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c28-27(29,30)20-5-1-18(2-6-20)3-8-24(35)33-11-9-21(10-12-33)32-13-15-34(16-14-32)25(36)19-4-7-22-23(17-19)38-26(37)31-22/h1-2,4-7,17,21H,3,8-16H2,(H,31,37).
What are the key properties of 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 530.55 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66600910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).