4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide

C28H31ClN4O3 — CID 11569707

IUPAC4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESCOc1cccc(N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2Cl)C2CCOCC2)c1
InChIInChI=1S/C28H31ClN4O3/c1-35-22-9-7-8-21(18-22)33(20-12-16-36-17-13-20)27(34)24-19-30-28(32-14-5-2-6-15-32)31-26(24)23-10-3-4-11-25(23)29/h3-4,7-11,18-20H,2,5-6,12-17H2,1H3
InChIKeyPSBOWVLOEVEFAH-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.62
Rot. Bonds6

About 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide

4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide (PubChem CID 11569707) has the molecular formula C28H31ClN4O3 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide
PubChem CID11569707
Molecular FormulaC28H31ClN4O3
Molecular Weight507.03 g/mol
Exact Mass506.21
IUPAC Name4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESCOc1cccc(N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2Cl)C2CCOCC2)c1
InChIInChI=1S/C28H31ClN4O3/c1-35-22-9-7-8-21(18-22)33(20-12-16-36-17-13-20)27(34)24-19-30-28(32-14-5-2-6-15-32)31-26(24)23-10-3-4-11-25(23)29/h3-4,7-11,18-20H,2,5-6,12-17H2,1H3
InChIKeyPSBOWVLOEVEFAH-UHFFFAOYSA-N
XLogP5.62
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide (CID 11569707) is 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide is COc1cccc(N(C(=O)c2cnc(N3CCCCC3)nc2-c2ccccc2Cl)C2CCOCC2)c1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is PSBOWVLOEVEFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O3/c1-35-22-9-7-8-21(18-22)33(20-12-16-36-17-13-20)27(34)24-19-30-28(32-14-5-2-6-15-32)31-26(24)23-10-3-4-11-25(23)29/h3-4,7-11,18-20H,2,5-6,12-17H2,1H3.
What are the key properties of 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide?
4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 507.03 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(3-methoxyphenyl)-N-(oxan-4-yl)-2-piperidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 11569707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).