2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

C37H36ClF3N4O2 — CID 46935780

IUPAC2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc6ncccc6c5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C37H36ClF3N4O2/c38-31-8-7-28(37(39,40)41)22-30(31)34(46)43-33-10-6-25-4-5-27(21-29(25)33)35(47)45-18-13-36(14-19-45)11-16-44(17-12-36)23-24-3-9-32-26(20-24)2-1-15-42-32/h1-5,7-9,15,20-22,33H,6,10-14,16-19,23H2,(H,43,46)
InChIKeyQZMVTPTUYZHWJG-UHFFFAOYSA-N
MW661.17 g/mol
LogP7.84
Rot. Bonds5

About 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935780) has the molecular formula C37H36ClF3N4O2 and a molecular weight of 661.17 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID46935780
Molecular FormulaC37H36ClF3N4O2
Molecular Weight661.17 g/mol
Exact Mass660.25
IUPAC Name2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESO=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc6ncccc6c5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C37H36ClF3N4O2/c38-31-8-7-28(37(39,40)41)22-30(31)34(46)43-33-10-6-25-4-5-27(21-29(25)33)35(47)45-18-13-36(14-19-45)11-16-44(17-12-36)23-24-3-9-32-26(20-24)2-1-15-42-32/h1-5,7-9,15,20-22,33H,6,10-14,16-19,23H2,(H,43,46)
InChIKeyQZMVTPTUYZHWJG-UHFFFAOYSA-N
XLogP7.84
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.17
LogP ≤ 57.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935780) is 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc6ncccc6c5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is QZMVTPTUYZHWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClF3N4O2/c38-31-8-7-28(37(39,40)41)22-30(31)34(46)43-33-10-6-25-4-5-27(21-29(25)33)35(47)45-18-13-36(14-19-45)11-16-44(17-12-36)23-24-3-9-32-26(20-24)2-1-15-42-32/h1-5,7-9,15,20-22,33H,6,10-14,16-19,23H2,(H,43,46).
What are the key properties of 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 661.17 g/mol, XLogP of 7.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[9-(quinolin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).