N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide

C30H28F3N3O2 — CID 23022539

IUPACN-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C30H28F3N3O2/c1-20-27(13-8-24-16-22(17-34-28(20)24)18-36-14-2-3-15-36)35-29(37)23-6-11-26(12-7-23)38-19-21-4-9-25(10-5-21)30(31,32)33/h4-13,16-17H,2-3,14-15,18-19H2,1H3,(H,35,37)
InChIKeyPRCBLHOPYKSTGC-UHFFFAOYSA-N
MW519.57 g/mol
LogP6.99
Rot. Bonds7

About N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide

N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide (PubChem CID 23022539) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide.

Molecular Properties

Compound NameN-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
PubChem CID23022539
Molecular FormulaC30H28F3N3O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC NameN-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
SMILESCc1c(NC(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12
InChIInChI=1S/C30H28F3N3O2/c1-20-27(13-8-24-16-22(17-34-28(20)24)18-36-14-2-3-15-36)35-29(37)23-6-11-26(12-7-23)38-19-21-4-9-25(10-5-21)30(31,32)33/h4-13,16-17H,2-3,14-15,18-19H2,1H3,(H,35,37)
InChIKeyPRCBLHOPYKSTGC-UHFFFAOYSA-N
XLogP6.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
The IUPAC name of N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide (CID 23022539) is N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide.
What is the SMILES notation for N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
The canonical SMILES for N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide is Cc1c(NC(=O)c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc2cc(CN3CCCC3)cnc12.
What is the InChIKey of N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
The InChIKey is PRCBLHOPYKSTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c1-20-27(13-8-24-16-22(17-34-28(20)24)18-36-14-2-3-15-36)35-29(37)23-6-11-26(12-7-23)38-19-21-4-9-25(10-5-21)30(31,32)33/h4-13,16-17H,2-3,14-15,18-19H2,1H3,(H,35,37).
What are the key properties of N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide?
N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide has a molecular weight of 519.57 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-methyl-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzamide is sourced from PubChem (CID 23022539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).