tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate

C29H29F5N2O3 — CID 69244538

IUPACtert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H29F5N2O3/c1-18-14-23(16-24(36-18)25(37)35-17-20-6-5-7-22(15-20)29(32,33)34)28(30,31)13-12-19-8-10-21(11-9-19)26(38)39-27(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,35,37)
InChIKeyFBYZZTCSXNPIFQ-UHFFFAOYSA-N
MW548.55 g/mol
LogP7.02
Rot. Bonds8

About tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate

tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate (PubChem CID 69244538) has the molecular formula C29H29F5N2O3 and a molecular weight of 548.55 g/mol. Its IUPAC name is tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate
PubChem CID69244538
Molecular FormulaC29H29F5N2O3
Molecular Weight548.55 g/mol
Exact Mass548.21
IUPAC Nametert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate
SMILESCc1cc(C(F)(F)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C29H29F5N2O3/c1-18-14-23(16-24(36-18)25(37)35-17-20-6-5-7-22(15-20)29(32,33)34)28(30,31)13-12-19-8-10-21(11-9-19)26(38)39-27(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,35,37)
InChIKeyFBYZZTCSXNPIFQ-UHFFFAOYSA-N
XLogP7.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate with MolForge

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Related Compounds

4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11591282
4-[3,3-difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)-4-pyridinyl]propyl]benzoic acid
CID 69243633
4-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoic acid
CID 11496553
5-[3,3-difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methyl-4-pyridinyl]propyl]pyridine-2-carboxylic acid
CID 69243400
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 4-ethylbenzoate
CID 50929609
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 157486902
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
4-sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 107020234
2-amino-6-(4-methyl-1,3-thiazol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4-carboxamide
CID 59022942
1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 100712114
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate?
The IUPAC name of tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate (CID 69244538) is tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate.
What is the SMILES notation for tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate?
The canonical SMILES for tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate is Cc1cc(C(F)(F)CCc2ccc(C(=O)OC(C)(C)C)cc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate?
The InChIKey is FBYZZTCSXNPIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F5N2O3/c1-18-14-23(16-24(36-18)25(37)35-17-20-6-5-7-22(15-20)29(32,33)34)28(30,31)13-12-19-8-10-21(11-9-19)26(38)39-27(2,3)4/h5-11,14-16H,12-13,17H2,1-4H3,(H,35,37).
What are the key properties of tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate?
tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate has a molecular weight of 548.55 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,3-difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]benzoate is sourced from PubChem (CID 69244538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).