2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide

C27H23F3N4O3 — CID 66885715

IUPAC2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESCC1C(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CCN(C(N)=O)C1c1noc2ccccc12
InChIInChI=1S/C27H23F3N4O3/c1-16-18(11-12-34(26(31)35)25(16)24-21-7-2-3-8-22(21)37-33-24)13-17-5-4-6-20(14-17)36-23-10-9-19(15-32-23)27(28,29)30/h2-10,13-16,25H,11-12H2,1H3,(H2,31,35)
InChIKeyZEVNYVAAKIQOJZ-UHFFFAOYSA-N
MW508.50 g/mol
LogP6.58
Rot. Bonds4

About 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide

2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide (PubChem CID 66885715) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
PubChem CID66885715
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC Name2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide
SMILESCC1C(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CCN(C(N)=O)C1c1noc2ccccc12
InChIInChI=1S/C27H23F3N4O3/c1-16-18(11-12-34(26(31)35)25(16)24-21-7-2-3-8-22(21)37-33-24)13-17-5-4-6-20(14-17)36-23-10-9-19(15-32-23)27(28,29)30/h2-10,13-16,25H,11-12H2,1H3,(H2,31,35)
InChIKeyZEVNYVAAKIQOJZ-UHFFFAOYSA-N
XLogP6.58
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide (CID 66885715) is 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide is CC1C(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CCN(C(N)=O)C1c1noc2ccccc12.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
The InChIKey is ZEVNYVAAKIQOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c1-16-18(11-12-34(26(31)35)25(16)24-21-7-2-3-8-22(21)37-33-24)13-17-5-4-6-20(14-17)36-23-10-9-19(15-32-23)27(28,29)30/h2-10,13-16,25H,11-12H2,1H3,(H2,31,35).
What are the key properties of 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide?
2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide has a molecular weight of 508.50 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-3-methyl-4-[[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxamide is sourced from PubChem (CID 66885715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).