3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

C34H29FN4O4 — CID 46869398

IUPAC3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIInChI=1S/C34H29FN4O4/c1-21-7-12-27(30(35)17-21)31-29(22-8-10-25(43-2)11-9-22)20-36-32(37-31)33(40)39-15-13-38(14-16-39)24-18-23-5-3-4-6-26(23)28(19-24)34(41)42/h3-12,17-20H,13-16H2,1-2H3,(H,41,42)
InChIKeySLFCKQWVMXDHDU-UHFFFAOYSA-N
MW576.63 g/mol
LogP6.08
Rot. Bonds6

About 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (PubChem CID 46869398) has the molecular formula C34H29FN4O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
PubChem CID46869398
Molecular FormulaC34H29FN4O4
Molecular Weight576.63 g/mol
Exact Mass576.22
IUPAC Name3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid
SMILESCOc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1
InChIInChI=1S/C34H29FN4O4/c1-21-7-12-27(30(35)17-21)31-29(22-8-10-25(43-2)11-9-22)20-36-32(37-31)33(40)39-15-13-38(14-16-39)24-18-23-5-3-4-6-26(23)28(19-24)34(41)42/h3-12,17-20H,13-16H2,1-2H3,(H,41,42)
InChIKeySLFCKQWVMXDHDU-UHFFFAOYSA-N
XLogP6.08
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The IUPAC name of 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid (CID 46869398) is 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The canonical SMILES for 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is COc1ccc(-c2cnc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)cc1.
What is the InChIKey of 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
The InChIKey is SLFCKQWVMXDHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN4O4/c1-21-7-12-27(30(35)17-21)31-29(22-8-10-25(43-2)11-9-22)20-36-32(37-31)33(40)39-15-13-38(14-16-39)24-18-23-5-3-4-6-26(23)28(19-24)34(41)42/h3-12,17-20H,13-16H2,1-2H3,(H,41,42).
What are the key properties of 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid?
3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid has a molecular weight of 576.63 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 46869398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).