2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid

C28H37FN4O4 — CID 175661861

IUPAC2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(N3CCC(CCc4ccccc4F)CC3)ncc2C(=O)O)CC1
InChIInChI=1S/C28H37FN4O4/c1-28(2,3)37-27(36)33-16-12-21(13-17-33)24-22(25(34)35)18-30-26(31-24)32-14-10-19(11-15-32)8-9-20-6-4-5-7-23(20)29/h4-7,18-19,21H,8-17H2,1-3H3,(H,34,35)
InChIKeyWXTRZXLSAHCQGF-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.28
Rot. Bonds6

About 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid

2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid (PubChem CID 175661861) has the molecular formula C28H37FN4O4 and a molecular weight of 512.63 g/mol. Its IUPAC name is 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid
PubChem CID175661861
Molecular FormulaC28H37FN4O4
Molecular Weight512.63 g/mol
Exact Mass512.28
IUPAC Name2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(N3CCC(CCc4ccccc4F)CC3)ncc2C(=O)O)CC1
InChIInChI=1S/C28H37FN4O4/c1-28(2,3)37-27(36)33-16-12-21(13-17-33)24-22(25(34)35)18-30-26(31-24)32-14-10-19(11-15-32)8-9-20-6-4-5-7-23(20)29/h4-7,18-19,21H,8-17H2,1-3H3,(H,34,35)
InChIKeyWXTRZXLSAHCQGF-UHFFFAOYSA-N
XLogP5.28
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-Fluorophenyl)-4-(4-pyridyl)-5-pyrimidinecarboxylic acid
CID 90488048
2-(3-Fluorophenyl)-4-(2-methylpropyl)pyrimidine-5-carboxylic acid
CID 162674489
2-Methyl-4-phenylpyrimidine-5-carboxylic acid
CID 2776510
2-Dimethylamino-4-phenylpyrimidine-5-carboxylic acid
CID 10490410
4-Phenyl-2-(piperidin-1-yl)pyrimidine-5-carboxylic acid
CID 21712450
4-benzyl-2-dimethylamino-pyrimidine-5-carboxylic Acid
CID 10244190
5-({3-[2-(4-Fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-4-propylpyrimidine
CID 56875175
2-Piperidino-4-(4-pyridyl)-5-pyrimidinecarboxylic acid
CID 110876208
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylpyrimidine-5-carboxylic acid
CID 91915902
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine-5-carboxylic acid
CID 21712486
2-(4-Methylpiperidin-1-yl)-4-pyridin-4-ylpyrimidine-5-carboxylic acid
CID 110876209
3-[(3R)-1-(2-amino-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97205197

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid (CID 175661861) is 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid is CC(C)(C)OC(=O)N1CCC(c2nc(N3CCC(CCc4ccccc4F)CC3)ncc2C(=O)O)CC1.
What is the InChIKey of 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid?
The InChIKey is WXTRZXLSAHCQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN4O4/c1-28(2,3)37-27(36)33-16-12-21(13-17-33)24-22(25(34)35)18-30-26(31-24)32-14-10-19(11-15-32)8-9-20-6-4-5-7-23(20)29/h4-7,18-19,21H,8-17H2,1-3H3,(H,34,35).
What are the key properties of 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid?
2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid has a molecular weight of 512.63 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175661861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).