4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide

C23H31ClN4O4 — CID 66983171

IUPAC4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)ccc1C(=O)NC[C@@H](O)CO
InChIInChI=1S/C23H31ClN4O4/c1-16-11-20(4-5-21(16)22(31)25-14-19(30)15-29)32-10-2-3-17-6-8-28(9-7-17)23-26-12-18(24)13-27-23/h4-5,11-13,17,19,29-30H,2-3,6-10,14-15H2,1H3,(H,25,31)/t19-/m1/s1
InChIKeyMIRYHYZKLOTGFM-LJQANCHMSA-N
MW462.98 g/mol
LogP2.60
Rot. Bonds10

About 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide

4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide (PubChem CID 66983171) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
PubChem CID66983171
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Name4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide
SMILESCc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)ccc1C(=O)NC[C@@H](O)CO
InChIInChI=1S/C23H31ClN4O4/c1-16-11-20(4-5-21(16)22(31)25-14-19(30)15-29)32-10-2-3-17-6-8-28(9-7-17)23-26-12-18(24)13-27-23/h4-5,11-13,17,19,29-30H,2-3,6-10,14-15H2,1H3,(H,25,31)/t19-/m1/s1
InChIKeyMIRYHYZKLOTGFM-LJQANCHMSA-N
XLogP2.60
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide?
The IUPAC name of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide (CID 66983171) is 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide.
What is the SMILES notation for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide?
The canonical SMILES for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide is Cc1cc(OCCCC2CCN(c3ncc(Cl)cn3)CC2)ccc1C(=O)NC[C@@H](O)CO.
What is the InChIKey of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide?
The InChIKey is MIRYHYZKLOTGFM-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-16-11-20(4-5-21(16)22(31)25-14-19(30)15-29)32-10-2-3-17-6-8-28(9-7-17)23-26-12-18(24)13-27-23/h4-5,11-13,17,19,29-30H,2-3,6-10,14-15H2,1H3,(H,25,31)/t19-/m1/s1.
What are the key properties of 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide?
4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide has a molecular weight of 462.98 g/mol, XLogP of 2.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-N-[(2R)-2,3-dihydroxypropyl]-2-methylbenzamide is sourced from PubChem (CID 66983171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).