2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

C34H32ClF3N4O2 — CID 46935530

IUPAC2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESN#Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)C3)c1
InChIInChI=1S/C34H32ClF3N4O2/c35-29-8-7-26(34(36,37)38)18-28(29)31(43)40-30-9-6-24-4-5-25(17-27(24)30)32(44)42-15-12-33(21-42)10-13-41(14-11-33)20-23-3-1-2-22(16-23)19-39/h1-5,7-8,16-18,30H,6,9-15,20-21H2,(H,40,43)
InChIKeyUMEDUUTYQJQICI-UHFFFAOYSA-N
MW621.10 g/mol
LogP6.78
Rot. Bonds5

About 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935530) has the molecular formula C34H32ClF3N4O2 and a molecular weight of 621.10 g/mol. Its IUPAC name is 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID46935530
Molecular FormulaC34H32ClF3N4O2
Molecular Weight621.10 g/mol
Exact Mass620.22
IUPAC Name2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESN#Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)C3)c1
InChIInChI=1S/C34H32ClF3N4O2/c35-29-8-7-26(34(36,37)38)18-28(29)31(43)40-30-9-6-24-4-5-25(17-27(24)30)32(44)42-15-12-33(21-42)10-13-41(14-11-33)20-23-3-1-2-22(16-23)19-39/h1-5,7-8,16-18,30H,6,9-15,20-21H2,(H,40,43)
InChIKeyUMEDUUTYQJQICI-UHFFFAOYSA-N
XLogP6.78
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.10
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935530) is 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is N#Cc1cccc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)C3)c1.
What is the InChIKey of 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is UMEDUUTYQJQICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClF3N4O2/c35-29-8-7-26(34(36,37)38)18-28(29)31(43)40-30-9-6-24-4-5-25(17-27(24)30)32(44)42-15-12-33(21-42)10-13-41(14-11-33)20-23-3-1-2-22(16-23)19-39/h1-5,7-8,16-18,30H,6,9-15,20-21H2,(H,40,43).
What are the key properties of 2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[6-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 621.10 g/mol, XLogP of 6.78, 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-[8-[(3-cyanophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).