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

C33H34ClF3N4O2 — CID 46935431

IUPAC2-chloro-N-[6-[9-(pyridin-3-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(Cc5cccnc5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C33H34ClF3N4O2/c34-28-7-6-25(33(35,36)37)19-27(28)30(42)39-29-8-5-23-3-4-24(18-26(23)29)31(43)41-16-11-32(12-17-41)9-14-40(15-10-32)21-22-2-1-13-38-20-22/h1-4,6-7,13,18-20,29H,5,8-12,14-17,21H2,(H,39,42)
InChIKeyMKWSQJNUEOOSDZ-UHFFFAOYSA-N
MW611.11 g/mol
LogP6.69
Rot. Bonds5

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

2-chloro-N-[6-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935431) has the molecular formula C33H34ClF3N4O2 and a molecular weight of 611.11 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-(pyridin-3-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-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID46935431
Molecular FormulaC33H34ClF3N4O2
Molecular Weight611.11 g/mol
Exact Mass610.23
IUPAC Name2-chloro-N-[6-[9-(pyridin-3-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(Cc5cccnc5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C33H34ClF3N4O2/c34-28-7-6-25(33(35,36)37)19-27(28)30(42)39-29-8-5-23-3-4-24(18-26(23)29)31(43)41-16-11-32(12-17-41)9-14-40(15-10-32)21-22-2-1-13-38-20-22/h1-4,6-7,13,18-20,29H,5,8-12,14-17,21H2,(H,39,42)
InChIKeyMKWSQJNUEOOSDZ-UHFFFAOYSA-N
XLogP6.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.11
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[6-[9-(pyridin-3-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-(pyridin-3-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-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935431) is 2-chloro-N-[6-[9-(pyridin-3-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-(pyridin-3-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-(pyridin-3-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(Cc5cccnc5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[6-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is MKWSQJNUEOOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O2/c34-28-7-6-25(33(35,36)37)19-27(28)30(42)39-29-8-5-23-3-4-24(18-26(23)29)31(43)41-16-11-32(12-17-41)9-14-40(15-10-32)21-22-2-1-13-38-20-22/h1-4,6-7,13,18-20,29H,5,8-12,14-17,21H2,(H,39,42).
What are the key properties of 2-chloro-N-[6-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[6-[9-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 611.11 g/mol, XLogP of 6.69, 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-(pyridin-3-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).