1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one

C28H38ClF3N4O — CID 155687162

IUPAC1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one
SMILESCCCCC(CCC)C(=O)CCC1Cc2nc(Cl)nc(NC(C)(C)c3cc(N)cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C28H38ClF3N4O/c1-5-7-9-18(8-6-2)24(37)11-10-17-12-22-23(13-17)34-26(29)35-25(22)36-27(3,4)19-14-20(28(30,31)32)16-21(33)15-19/h14-18H,5-13,33H2,1-4H3,(H,34,35,36)
InChIKeyJXGZLUARGCOOTK-UHFFFAOYSA-N
MW539.09 g/mol
LogP7.75
Rot. Bonds12

About 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one

1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one (PubChem CID 155687162) has the molecular formula C28H38ClF3N4O and a molecular weight of 539.09 g/mol. Its IUPAC name is 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one.

Molecular Properties

Compound Name1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one
PubChem CID155687162
Molecular FormulaC28H38ClF3N4O
Molecular Weight539.09 g/mol
Exact Mass538.27
IUPAC Name1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one
SMILESCCCCC(CCC)C(=O)CCC1Cc2nc(Cl)nc(NC(C)(C)c3cc(N)cc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C28H38ClF3N4O/c1-5-7-9-18(8-6-2)24(37)11-10-17-12-22-23(13-17)34-26(29)35-25(22)36-27(3,4)19-14-20(28(30,31)32)16-21(33)15-19/h14-18H,5-13,33H2,1-4H3,(H,34,35,36)
InChIKeyJXGZLUARGCOOTK-UHFFFAOYSA-N
XLogP7.75
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.09
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one?
The IUPAC name of 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one (CID 155687162) is 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one.
What is the SMILES notation for 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one?
The canonical SMILES for 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one is CCCCC(CCC)C(=O)CCC1Cc2nc(Cl)nc(NC(C)(C)c3cc(N)cc(C(F)(F)F)c3)c2C1.
What is the InChIKey of 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one?
The InChIKey is JXGZLUARGCOOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClF3N4O/c1-5-7-9-18(8-6-2)24(37)11-10-17-12-22-23(13-17)34-26(29)35-25(22)36-27(3,4)19-14-20(28(30,31)32)16-21(33)15-19/h14-18H,5-13,33H2,1-4H3,(H,34,35,36).
What are the key properties of 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one?
1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one has a molecular weight of 539.09 g/mol, XLogP of 7.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[3-amino-5-(trifluoromethyl)phenyl]propan-2-ylamino]-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-4-propyloctan-3-one is sourced from PubChem (CID 155687162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).