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

C27H29F3N4O4 — CID 66600836

IUPAC6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(C2CCN(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)33-15-13-32(14-16-33)21-9-11-34(12-10-21)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)
InChIKeyNDLCWVMFYGXLAX-UHFFFAOYSA-N
MW530.55 g/mol
LogP3.52
Rot. Bonds5

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

6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 66600836) has the molecular formula C27H29F3N4O4 and a molecular weight of 530.55 g/mol. Its IUPAC name is 6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
PubChem CID66600836
Molecular FormulaC27H29F3N4O4
Molecular Weight530.55 g/mol
Exact Mass530.21
IUPAC Name6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(C2CCN(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)33-15-13-32(14-16-33)21-9-11-34(12-10-21)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)
InChIKeyNDLCWVMFYGXLAX-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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one (CID 66600836) is 6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one is O=C(CCc1ccc(C(F)(F)F)cc1)N1CCN(C2CCN(C(=O)c3ccc4[nH]c(=O)oc4c3)CC2)CC1.
What is the InChIKey of 6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is NDLCWVMFYGXLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O4/c28-27(29,30)20-5-1-18(2-6-20)3-8-24(35)33-15-13-32(14-16-33)21-9-11-34(12-10-21)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-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one?
6-[4-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-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-[4-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperazin-1-yl]piperidine-1-carbonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 66600836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).