N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide

C26H26ClF3N4O2 — CID 24861619

IUPACN-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCCC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3C)n2)CC1
InChIInChI=1S/C26H26ClF3N4O2/c1-3-23(35)31-19-10-12-33(13-11-19)22-15-24(36)34(20-7-4-17(5-8-20)26(28,29)30)25(32-22)21-9-6-18(27)14-16(21)2/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,31,35)
InChIKeyOAAOIBHLUQOXMU-UHFFFAOYSA-N
MW518.97 g/mol
LogP5.38
Rot. Bonds5

About N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide

N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 24861619) has the molecular formula C26H26ClF3N4O2 and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID24861619
Molecular FormulaC26H26ClF3N4O2
Molecular Weight518.97 g/mol
Exact Mass518.17
IUPAC NameN-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCCC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3C)n2)CC1
InChIInChI=1S/C26H26ClF3N4O2/c1-3-23(35)31-19-10-12-33(13-11-19)22-15-24(36)34(20-7-4-17(5-8-20)26(28,29)30)25(32-22)21-9-6-18(27)14-16(21)2/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,31,35)
InChIKeyOAAOIBHLUQOXMU-UHFFFAOYSA-N
XLogP5.38
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 24861619) is N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide is CCC(=O)NC1CCN(c2cc(=O)n(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(Cl)cc3C)n2)CC1.
What is the InChIKey of N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is OAAOIBHLUQOXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O2/c1-3-23(35)31-19-10-12-33(13-11-19)22-15-24(36)34(20-7-4-17(5-8-20)26(28,29)30)25(32-22)21-9-6-18(27)14-16(21)2/h4-9,14-15,19H,3,10-13H2,1-2H3,(H,31,35).
What are the key properties of N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide?
N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 518.97 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-chloro-2-methylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 24861619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).