methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate

C31H38F2N4O3 — CID 10554745

IUPACmethyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCCCCN2C(C)=NC(C)=C(C(N)=O)C2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H38F2N4O3/c1-21-27(29(34)38)28(25-13-12-24(32)20-26(25)33)37(22(2)35-21)17-9-5-8-16-36-18-14-31(15-19-36,30(39)40-3)23-10-6-4-7-11-23/h4,6-7,10-13,20,28H,5,8-9,14-19H2,1-3H3,(H2,34,38)
InChIKeyMFXXQERUKWXMIU-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.88
Rot. Bonds10

About methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate

methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 10554745) has the molecular formula C31H38F2N4O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
PubChem CID10554745
Molecular FormulaC31H38F2N4O3
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Namemethyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate
SMILESCOC(=O)C1(c2ccccc2)CCN(CCCCCN2C(C)=NC(C)=C(C(N)=O)C2c2ccc(F)cc2F)CC1
InChIInChI=1S/C31H38F2N4O3/c1-21-27(29(34)38)28(25-13-12-24(32)20-26(25)33)37(22(2)35-21)17-9-5-8-16-36-18-14-31(15-19-36,30(39)40-3)23-10-6-4-7-11-23/h4,6-7,10-13,20,28H,5,8-9,14-19H2,1-3H3,(H2,34,38)
InChIKeyMFXXQERUKWXMIU-UHFFFAOYSA-N
XLogP4.88
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Snap-6201
CID 10099811
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-(3-{[5-Carbamoyl-6-(2,4-difluoro-phenyl)-4-ethyl-2-oxo-3,6-dihydro-2H-pyrimidine-1-carbonyl]-amino}-propyl)-4-phenyl-piperidine-4-carboxylic acid methyl ester
CID 10371061
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
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)-1-[3-(4-methoxycarbonyl-4-phenyl-piperidin-1-ylmethyl)-benzyl]-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10841296
1-[(S)-5-(4-Cyano-4-phenyl-piperidin-1-yl)-4-methyl-pentyl]-6-(3,4-difluoro-phenyl)-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10578548
1-[(R)-5-(4-Cyano-4-phenyl-piperidin-1-yl)-4-methyl-pentyl]-6-(3,4-difluoro-phenyl)-2,4-dimethyl-1,6-dihydro-pyrimidine-5-carboxylic acid methyl ester
CID 10626453

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate (CID 10554745) is methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate is COC(=O)C1(c2ccccc2)CCN(CCCCCN2C(C)=NC(C)=C(C(N)=O)C2c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is MFXXQERUKWXMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O3/c1-21-27(29(34)38)28(25-13-12-24(32)20-26(25)33)37(22(2)35-21)17-9-5-8-16-36-18-14-31(15-19-36,30(39)40-3)23-10-6-4-7-11-23/h4,6-7,10-13,20,28H,5,8-9,14-19H2,1-3H3,(H2,34,38).
What are the key properties of methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate?
methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 552.67 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[5-carbamoyl-4-(2,4-difluorophenyl)-2,6-dimethyl-4H-pyrimidin-3-yl]pentyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 10554745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).