N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide

C32H36F3N7O — CID 67502820

IUPACN,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(c1ccc(CN2CCC3(CCN(Cc4ccc(C(F)(F)F)cc4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C32H36F3N7O/c33-32(34,35)27-7-3-25(4-8-27)19-40-16-9-31(10-17-40)11-18-41(23-31)20-24-1-5-26(6-2-24)30(43)42(21-28-36-12-13-37-28)22-29-38-14-15-39-29/h1-8,12-15H,9-11,16-23H2,(H,36,37)(H,38,39)
InChIKeyDHIWTCYEYIRWNL-UHFFFAOYSA-N
MW591.68 g/mol
LogP5.48
Rot. Bonds9

About N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide

N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide (PubChem CID 67502820) has the molecular formula C32H36F3N7O and a molecular weight of 591.68 g/mol. Its IUPAC name is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
PubChem CID67502820
Molecular FormulaC32H36F3N7O
Molecular Weight591.68 g/mol
Exact Mass591.29
IUPAC NameN,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
SMILESO=C(c1ccc(CN2CCC3(CCN(Cc4ccc(C(F)(F)F)cc4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1
InChIInChI=1S/C32H36F3N7O/c33-32(34,35)27-7-3-25(4-8-27)19-40-16-9-31(10-17-40)11-18-41(23-31)20-24-1-5-26(6-2-24)30(43)42(21-28-36-12-13-37-28)22-29-38-14-15-39-29/h1-8,12-15H,9-11,16-23H2,(H,36,37)(H,38,39)
InChIKeyDHIWTCYEYIRWNL-UHFFFAOYSA-N
XLogP5.48
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[8-(cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300408
4-[[8-[(5-chlorothiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 58300414
4-[[2-(2,2-dimethylpropyl)-2,9-diazaspiro[5.5]undecan-9-yl]methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502274
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[2-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzamide
CID 67500513
4-[(8-heptan-4-yl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 23649094
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-2-yl]methyl]benzamide
CID 67500500
N-(1H-imidazol-2-ylmethyl)-N-[[4-[[8-[(3-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]phenyl]methyl]-1H-imidazole-2-carboxamide
CID 67501504
N-(1H-imidazol-2-ylmethyl)-N-[(1-methylimidazol-2-yl)methyl]-4-[[3-(2-methylpropyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]benzamide
CID 67500987
3-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)benzamide
CID 67502445
1-(1H-imidazol-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 122137115
3-(1H-imidazol-2-yl)-2-(1H-imidazol-2-ylmethyl)-1-[4-[[2-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]phenyl]propan-1-one
CID 68951049
4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-N,N-bis(1H-imidazol-2-ylmethyl)-2,6-dimethylbenzamide
CID 67501597

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
The IUPAC name of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide (CID 67502820) is N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide.
What is the SMILES notation for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
The canonical SMILES for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide is O=C(c1ccc(CN2CCC3(CCN(Cc4ccc(C(F)(F)F)cc4)CC3)C2)cc1)N(Cc1ncc[nH]1)Cc1ncc[nH]1.
What is the InChIKey of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
The InChIKey is DHIWTCYEYIRWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N7O/c33-32(34,35)27-7-3-25(4-8-27)19-40-16-9-31(10-17-40)11-18-41(23-31)20-24-1-5-26(6-2-24)30(43)42(21-28-36-12-13-37-28)22-29-38-14-15-39-29/h1-8,12-15H,9-11,16-23H2,(H,36,37)(H,38,39).
What are the key properties of N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide?
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide has a molecular weight of 591.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide is sourced from PubChem (CID 67502820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).