1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

C30H27F2N3O3 — CID 44816642

IUPAC1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(F)cc2)ccc1COc1ccc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C30H27F2N3O3/c1-19-16-22(20-4-6-24(31)7-5-20)2-3-23(19)18-38-28-9-8-25(32)17-26(28)27-10-13-33-30(34-27)35-14-11-21(12-15-35)29(36)37/h2-10,13,16-17,21H,11-12,14-15,18H2,1H3,(H,36,37)
InChIKeyOVVZOWZBIOPHIZ-UHFFFAOYSA-N
MW515.56 g/mol
LogP6.28
Rot. Bonds7

About 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid

1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816642) has the molecular formula C30H27F2N3O3 and a molecular weight of 515.56 g/mol. Its IUPAC name is 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
PubChem CID44816642
Molecular FormulaC30H27F2N3O3
Molecular Weight515.56 g/mol
Exact Mass515.20
IUPAC Name1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
SMILESCc1cc(-c2ccc(F)cc2)ccc1COc1ccc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C30H27F2N3O3/c1-19-16-22(20-4-6-24(31)7-5-20)2-3-23(19)18-38-28-9-8-25(32)17-26(28)27-10-13-33-30(34-27)35-14-11-21(12-15-35)29(36)37/h2-10,13,16-17,21H,11-12,14-15,18H2,1H3,(H,36,37)
InChIKeyOVVZOWZBIOPHIZ-UHFFFAOYSA-N
XLogP6.28
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.56
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816642) is 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is Cc1cc(-c2ccc(F)cc2)ccc1COc1ccc(F)cc1-c1ccnc(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is OVVZOWZBIOPHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O3/c1-19-16-22(20-4-6-24(31)7-5-20)2-3-23(19)18-38-28-9-8-25(32)17-26(28)27-10-13-33-30(34-27)35-14-11-21(12-15-35)29(36)37/h2-10,13,16-17,21H,11-12,14-15,18H2,1H3,(H,36,37).
What are the key properties of 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 515.56 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-fluoro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).