2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide

C27H29F3N4O2 — CID 22018964

IUPAC2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCC(C)C(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIInChI=1S/C27H29F3N4O2/c1-17(2)26(36)32-22-13-14-34(16-22)24-11-6-19-15-21(9-10-23(19)33-24)31-25(35)12-5-18-3-7-20(8-4-18)27(28,29)30/h3-4,6-11,15,17,22H,5,12-14,16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyYIMNCYNDKLUSBQ-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.18
Rot. Bonds7

About 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide

2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide (PubChem CID 22018964) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide
PubChem CID22018964
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide
SMILESCC(C)C(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1
InChIInChI=1S/C27H29F3N4O2/c1-17(2)26(36)32-22-13-14-34(16-22)24-11-6-19-15-21(9-10-23(19)33-24)31-25(35)12-5-18-3-7-20(8-4-18)27(28,29)30/h3-4,6-11,15,17,22H,5,12-14,16H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyYIMNCYNDKLUSBQ-UHFFFAOYSA-N
XLogP5.18
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide?
The IUPAC name of 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide (CID 22018964) is 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide?
The canonical SMILES for 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide is CC(C)C(=O)NC1CCN(c2ccc3cc(NC(=O)CCc4ccc(C(F)(F)F)cc4)ccc3n2)C1.
What is the InChIKey of 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide?
The InChIKey is YIMNCYNDKLUSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-17(2)26(36)32-22-13-14-34(16-22)24-11-6-19-15-21(9-10-23(19)33-24)31-25(35)12-5-18-3-7-20(8-4-18)27(28,29)30/h3-4,6-11,15,17,22H,5,12-14,16H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide?
2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide has a molecular weight of 498.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[6-[3-[4-(trifluoromethyl)phenyl]propanoylamino]quinolin-2-yl]pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 22018964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).