methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

C35H37F2N3O4 — CID 10841296

IUPACmethyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(Cc2cccc(CN3CCC(C(=O)OC)(c4ccccc4)CC3)c2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C35H37F2N3O4/c1-23-31(33(41)43-3)32(27-13-14-29(36)30(37)20-27)40(24(2)38-23)22-26-10-8-9-25(19-26)21-39-17-15-35(16-18-39,34(42)44-4)28-11-6-5-7-12-28/h5-14,19-20,32H,15-18,21-22H2,1-4H3
InChIKeyBVILLZIQPZNAQJ-UHFFFAOYSA-N
MW601.69 g/mol
LogP6.09
Rot. Bonds8

About methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (PubChem CID 10841296) has the molecular formula C35H37F2N3O4 and a molecular weight of 601.69 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
PubChem CID10841296
Molecular FormulaC35H37F2N3O4
Molecular Weight601.69 g/mol
Exact Mass601.28
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)N(Cc2cccc(CN3CCC(C(=O)OC)(c4ccccc4)CC3)c2)C1c1ccc(F)c(F)c1
InChIInChI=1S/C35H37F2N3O4/c1-23-31(33(41)43-3)32(27-13-14-29(36)30(37)20-27)40(24(2)38-23)22-26-10-8-9-25(19-26)21-39-17-15-35(16-18-39,34(42)44-4)28-11-6-5-7-12-28/h5-14,19-20,32H,15-18,21-22H2,1-4H3
InChIKeyBVILLZIQPZNAQJ-UHFFFAOYSA-N
XLogP6.09
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

6-(3,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 9959671
1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(3,4-difluoro-phenyl)-2-methoxymethyl-4-methyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626772
6-(3,4-Difluoro-phenyl)-2,4-dimethyl-1-[5-(4-o-tolyl-4-p-tolyl-piperidin-1-yl)-pentyl]-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10031709
1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(3,4-difluoro-phenyl)-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10506484
6-(2,4-Difluoro-phenyl)-1-[5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10507220
1-[5-(4-Cyano-4-phenyl-piperidin-1-yl)-pentyl]-6-(3,4-difluoro-phenyl)-4-methoxymethyl-2-methyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10554957
6-(3,4-Difluoro-phenyl)-2,4-dimethyl-1-[5-(4-phenyl-piperidin-1-yl)-pentyl]-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10815549
6-(3,4-Difluoro-phenyl)-1-[5-(4,4-diphenyl-piperidin-1-yl)-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10841070
6-(3,4-Difluoro-phenyl)-1-[(S)-5-(4-methoxycarbonyl-4-phenyl-piperidin-1-yl)-4-methyl-pentyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10627094
1-{5-[6-(2,4-Difluoro-phenyl)-2,4-dimethyl-5-methylcarbamoyl-6H-pyrimidin-1-yl]-pentyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 10745566
6-(3,4-Difluoro-phenyl)-2,4-dimethyl-1-{5-[4-(2-trifluoromethyl-phenyl)-piperidin-1-yl]-pentyl}-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10507411
1-{5-[5-Carbamoyl-6-(2,4-difluoro-phenyl)-2,4-dimethyl-6H-pyrimidin-1-yl]-pentyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 10554745

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate (CID 10841296) is methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)N=C(C)N(Cc2cccc(CN3CCC(C(=O)OC)(c4ccccc4)CC3)c2)C1c1ccc(F)c(F)c1.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
The InChIKey is BVILLZIQPZNAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F2N3O4/c1-23-31(33(41)43-3)32(27-13-14-29(36)30(37)20-27)40(24(2)38-23)22-26-10-8-9-25(19-26)21-39-17-15-35(16-18-39,34(42)44-4)28-11-6-5-7-12-28/h5-14,19-20,32H,15-18,21-22H2,1-4H3.
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate has a molecular weight of 601.69 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-[[3-[(4-methoxycarbonyl-4-phenylpiperidin-1-yl)methyl]phenyl]methyl]-2,6-dimethyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10841296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).