methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

C26H26F3N5O4 — CID 2811312

IUPACmethyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C26H26F3N5O4/c1-37-23(35)21-16-30-24(32-22(21)26(27,28)29)33-12-5-13-34(15-14-33)25(36)31-19-8-10-20(11-9-19)38-17-18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15,17H2,1H3,(H,31,36)
InChIKeyPJULZBVBEFXFOP-UHFFFAOYSA-N
MW529.52 g/mol
LogP4.61
Rot. Bonds6

About methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (PubChem CID 2811312) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
PubChem CID2811312
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Namemethyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCN(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C26H26F3N5O4/c1-37-23(35)21-16-30-24(32-22(21)26(27,28)29)33-12-5-13-34(15-14-33)25(36)31-19-8-10-20(11-9-19)38-17-18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15,17H2,1H3,(H,31,36)
InChIKeyPJULZBVBEFXFOP-UHFFFAOYSA-N
XLogP4.61
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-bromopyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 58462419
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
4-(2-methoxyphenyl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 24825192
5-chloro-N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47038396
4-(2,4-dimethoxyphenyl)-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 3756709
N-(4-phenylmethoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250239
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
N-(4-phenylmethoxyphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109297617
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
methyl 2-[4-[(4-ethoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113775
benzyl 2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 6975629
methyl 2-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113629

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate (CID 2811312) is methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCCN(C(=O)Nc3ccc(OCc4ccccc4)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
The InChIKey is PJULZBVBEFXFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-37-23(35)21-16-30-24(32-22(21)26(27,28)29)33-12-5-13-34(15-14-33)25(36)31-19-8-10-20(11-9-19)38-17-18-6-3-2-4-7-18/h2-4,6-11,16H,5,12-15,17H2,1H3,(H,31,36).
What are the key properties of methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate?
methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-phenylmethoxyphenyl)carbamoyl]-1,4-diazepan-1-yl]-4-(trifluoromethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 2811312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).