N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

C26H27F3N4O — CID 22018957

IUPACN-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC4(CCNC4)C3)ccc2c1
InChIInChI=1S/C26H27F3N4O/c27-26(28,29)20-5-1-18(2-6-20)3-10-24(34)31-21-7-8-22-19(15-21)4-9-23(32-22)33-14-12-25(17-33)11-13-30-16-25/h1-2,4-9,15,30H,3,10-14,16-17H2,(H,31,34)
InChIKeyAPRWXACNSKEQER-UHFFFAOYSA-N
MW468.52 g/mol
LogP5.01
Rot. Bonds5

About N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 22018957) has the molecular formula C26H27F3N4O and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID22018957
Molecular FormulaC26H27F3N4O
Molecular Weight468.52 g/mol
Exact Mass468.21
IUPAC NameN-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESO=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC4(CCNC4)C3)ccc2c1
InChIInChI=1S/C26H27F3N4O/c27-26(28,29)20-5-1-18(2-6-20)3-10-24(34)31-21-7-8-22-19(15-21)4-9-23(32-22)33-14-12-25(17-33)11-13-30-16-25/h1-2,4-9,15,30H,3,10-14,16-17H2,(H,31,34)
InChIKeyAPRWXACNSKEQER-UHFFFAOYSA-N
XLogP5.01
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 22018957) is N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CCC4(CCNC4)C3)ccc2c1.
What is the InChIKey of N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is APRWXACNSKEQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O/c27-26(28,29)20-5-1-18(2-6-20)3-10-24(34)31-21-7-8-22-19(15-21)4-9-23(32-22)33-14-12-25(17-33)11-13-30-16-25/h1-2,4-9,15,30H,3,10-14,16-17H2,(H,31,34).
What are the key properties of N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide?
N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 468.52 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,7-diazaspiro[4.4]nonan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 22018957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).