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

C36H35ClF3N5O2 — CID 46935724

IUPAC2-chloro-N-[6-[9-(quinoxalin-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(Cc5ccc6nccnc6c5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C36H35ClF3N5O2/c37-29-6-5-26(36(38,39)40)21-28(29)33(46)43-30-8-4-24-2-3-25(20-27(24)30)34(47)45-17-11-35(12-18-45)9-15-44(16-10-35)22-23-1-7-31-32(19-23)42-14-13-41-31/h1-3,5-7,13-14,19-21,30H,4,8-12,15-18,22H2,(H,43,46)
InChIKeyPCQCSRXABRXLJK-UHFFFAOYSA-N
MW662.16 g/mol
LogP7.24
Rot. Bonds5

About 2-chloro-N-[6-[9-(quinoxalin-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-(quinoxalin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935724) has the molecular formula C36H35ClF3N5O2 and a molecular weight of 662.16 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-(quinoxalin-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-(quinoxalin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID46935724
Molecular FormulaC36H35ClF3N5O2
Molecular Weight662.16 g/mol
Exact Mass661.24
IUPAC Name2-chloro-N-[6-[9-(quinoxalin-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(Cc5ccc6nccnc6c5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C36H35ClF3N5O2/c37-29-6-5-26(36(38,39)40)21-28(29)33(46)43-30-8-4-24-2-3-25(20-27(24)30)34(47)45-17-11-35(12-18-45)9-15-44(16-10-35)22-23-1-7-31-32(19-23)42-14-13-41-31/h1-3,5-7,13-14,19-21,30H,4,8-12,15-18,22H2,(H,43,46)
InChIKeyPCQCSRXABRXLJK-UHFFFAOYSA-N
XLogP7.24
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.16
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[9-(quinoxalin-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-(quinoxalin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935724) is 2-chloro-N-[6-[9-(quinoxalin-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-(quinoxalin-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-(quinoxalin-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(Cc5ccc6nccnc6c5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[6-[9-(quinoxalin-6-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is PCQCSRXABRXLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N5O2/c37-29-6-5-26(36(38,39)40)21-28(29)33(46)43-30-8-4-24-2-3-25(20-27(24)30)34(47)45-17-11-35(12-18-45)9-15-44(16-10-35)22-23-1-7-31-32(19-23)42-14-13-41-31/h1-3,5-7,13-14,19-21,30H,4,8-12,15-18,22H2,(H,43,46).
What are the key properties of 2-chloro-N-[6-[9-(quinoxalin-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-(quinoxalin-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 662.16 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-[9-(quinoxalin-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 46935724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).