[2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

C28H28F3N3O2 — CID 25270431

IUPAC[2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cc2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C28H28F3N3O2/c1-19-25(27(35)34-14-2-3-15-34)12-13-26(32-19)21-6-10-23(11-7-21)36-24-17-33(18-24)16-20-4-8-22(9-5-20)28(29,30)31/h4-13,24H,2-3,14-18H2,1H3
InChIKeyMAINTZYDCNOFNH-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.58
Rot. Bonds6

About [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone

[2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (PubChem CID 25270431) has the molecular formula C28H28F3N3O2 and a molecular weight of 495.55 g/mol. Its IUPAC name is [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
PubChem CID25270431
Molecular FormulaC28H28F3N3O2
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Name[2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
SMILESCc1nc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cc2)ccc1C(=O)N1CCCC1
InChIInChI=1S/C28H28F3N3O2/c1-19-25(27(35)34-14-2-3-15-34)12-13-26(32-19)21-6-10-23(11-7-21)36-24-17-33(18-24)16-20-4-8-22(9-5-20)28(29,30)31/h4-13,24H,2-3,14-18H2,1H3
InChIKeyMAINTZYDCNOFNH-UHFFFAOYSA-N
XLogP5.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone (CID 25270431) is [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is Cc1nc(-c2ccc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cc2)ccc1C(=O)N1CCCC1.
What is the InChIKey of [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
The InChIKey is MAINTZYDCNOFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O2/c1-19-25(27(35)34-14-2-3-15-34)12-13-26(32-19)21-6-10-23(11-7-21)36-24-17-33(18-24)16-20-4-8-22(9-5-20)28(29,30)31/h4-13,24H,2-3,14-18H2,1H3.
What are the key properties of [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone?
[2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone has a molecular weight of 495.55 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxyphenyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 25270431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).