N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide

C28H23F4N3O2 — CID 18436190

IUPACN-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cc2ncc(CN3CCCC3)cc2cc1F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H23F4N3O2/c29-24-14-22-13-18(17-35-11-1-2-12-35)16-33-25(22)15-26(24)34-27(36)21-5-3-19(4-6-21)20-7-9-23(10-8-20)37-28(30,31)32/h3-10,13-16H,1-2,11-12,17H2,(H,34,36)
InChIKeyGGVLBHMBZBLKGT-UHFFFAOYSA-N
MW509.50 g/mol
LogP6.79
Rot. Bonds6

About N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide

N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide (PubChem CID 18436190) has the molecular formula C28H23F4N3O2 and a molecular weight of 509.50 g/mol. Its IUPAC name is N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

Compound NameN-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
PubChem CID18436190
Molecular FormulaC28H23F4N3O2
Molecular Weight509.50 g/mol
Exact Mass509.17
IUPAC NameN-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide
SMILESO=C(Nc1cc2ncc(CN3CCCC3)cc2cc1F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H23F4N3O2/c29-24-14-22-13-18(17-35-11-1-2-12-35)16-33-25(22)15-26(24)34-27(36)21-5-3-19(4-6-21)20-7-9-23(10-8-20)37-28(30,31)32/h3-10,13-16H,1-2,11-12,17H2,(H,34,36)
InChIKeyGGVLBHMBZBLKGT-UHFFFAOYSA-N
XLogP6.79
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.50
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
The IUPAC name of N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide (CID 18436190) is N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide.
What is the SMILES notation for N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
The canonical SMILES for N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide is O=C(Nc1cc2ncc(CN3CCCC3)cc2cc1F)c1ccc(-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
The InChIKey is GGVLBHMBZBLKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N3O2/c29-24-14-22-13-18(17-35-11-1-2-12-35)16-33-25(22)15-26(24)34-27(36)21-5-3-19(4-6-21)20-7-9-23(10-8-20)37-28(30,31)32/h3-10,13-16H,1-2,11-12,17H2,(H,34,36).
What are the key properties of N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide?
N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 509.50 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-fluoro-3-(pyrrolidin-1-ylmethyl)quinolin-7-yl]-4-[4-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 18436190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).