tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

C30H33F3N2O4 — CID 136509281

IUPACtert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCc1cc(C(F)(F)F)cc(C2(Cc3nc(C(=O)OC(C)(C)C)c(OCc4ccccc4)c(=O)[nH]3)CCCC2)c1
InChIInChI=1S/C30H33F3N2O4/c1-19-14-21(16-22(15-19)30(31,32)33)29(12-8-9-13-29)17-23-34-24(27(37)39-28(2,3)4)25(26(36)35-23)38-18-20-10-6-5-7-11-20/h5-7,10-11,14-16H,8-9,12-13,17-18H2,1-4H3,(H,34,35,36)
InChIKeyPPTUCZRWVPOLSR-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.69
Rot. Bonds7

About tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (PubChem CID 136509281) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
PubChem CID136509281
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Nametert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCc1cc(C(F)(F)F)cc(C2(Cc3nc(C(=O)OC(C)(C)C)c(OCc4ccccc4)c(=O)[nH]3)CCCC2)c1
InChIInChI=1S/C30H33F3N2O4/c1-19-14-21(16-22(15-19)30(31,32)33)29(12-8-9-13-29)17-23-34-24(27(37)39-28(2,3)4)25(26(36)35-23)38-18-20-10-6-5-7-11-20/h5-7,10-11,14-16H,8-9,12-13,17-18H2,1-4H3,(H,34,35,36)
InChIKeyPPTUCZRWVPOLSR-UHFFFAOYSA-N
XLogP6.69
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (CID 136509281) is tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is Cc1cc(C(F)(F)F)cc(C2(Cc3nc(C(=O)OC(C)(C)C)c(OCc4ccccc4)c(=O)[nH]3)CCCC2)c1.
What is the InChIKey of tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The InChIKey is PPTUCZRWVPOLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-19-14-21(16-22(15-19)30(31,32)33)29(12-8-9-13-29)17-23-34-24(27(37)39-28(2,3)4)25(26(36)35-23)38-18-20-10-6-5-7-11-20/h5-7,10-11,14-16H,8-9,12-13,17-18H2,1-4H3,(H,34,35,36).
What are the key properties of tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate has a molecular weight of 542.60 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[3-methyl-5-(trifluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 136509281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).