[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate

C29H29FN2O3 — CID 66683552

IUPAC[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate
SMILESCc1cc(C)c(C2=C(OC(=O)N(C)C)CC(Cc3cc(-c4ccc(F)cc4)ccn3)C2=O)c(C)c1
InChIInChI=1S/C29H29FN2O3/c1-17-12-18(2)26(19(3)13-17)27-25(35-29(34)32(4)5)16-22(28(27)33)15-24-14-21(10-11-31-24)20-6-8-23(30)9-7-20/h6-14,22H,15-16H2,1-5H3
InChIKeyNDAIXWICQOAOQV-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.05
Rot. Bonds5

About [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate

[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate (PubChem CID 66683552) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate
PubChem CID66683552
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate
SMILESCc1cc(C)c(C2=C(OC(=O)N(C)C)CC(Cc3cc(-c4ccc(F)cc4)ccn3)C2=O)c(C)c1
InChIInChI=1S/C29H29FN2O3/c1-17-12-18(2)26(19(3)13-17)27-25(35-29(34)32(4)5)16-22(28(27)33)15-24-14-21(10-11-31-24)20-6-8-23(30)9-7-20/h6-14,22H,15-16H2,1-5H3
InChIKeyNDAIXWICQOAOQV-UHFFFAOYSA-N
XLogP6.05
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate (CID 66683552) is [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate is Cc1cc(C)c(C2=C(OC(=O)N(C)C)CC(Cc3cc(-c4ccc(F)cc4)ccn3)C2=O)c(C)c1.
What is the InChIKey of [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate?
The InChIKey is NDAIXWICQOAOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-17-12-18(2)26(19(3)13-17)27-25(35-29(34)32(4)5)16-22(28(27)33)15-24-14-21(10-11-31-24)20-6-8-23(30)9-7-20/h6-14,22H,15-16H2,1-5H3.
What are the key properties of [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate?
[4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate has a molecular weight of 472.56 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-3-oxo-2-(2,4,6-trimethylphenyl)cyclopenten-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 66683552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).