2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

C34H39ClF3N5O2 — CID 46935726

IUPAC2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESCCn1cc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)CC3)c(C)n1
InChIInChI=1S/C34H39ClF3N5O2/c1-3-43-21-25(22(2)40-43)20-41-14-10-33(11-15-41)12-16-42(17-13-33)32(45)24-5-4-23-6-9-30(27(23)18-24)39-31(44)28-19-26(34(36,37)38)7-8-29(28)35/h4-5,7-8,18-19,21,30H,3,6,9-17,20H2,1-2H3,(H,39,44)
InChIKeyJHUWYIXFZSKNHD-UHFFFAOYSA-N
MW642.17 g/mol
LogP6.82
Rot. Bonds6

About 2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935726) has the molecular formula C34H39ClF3N5O2 and a molecular weight of 642.17 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
PubChem CID46935726
Molecular FormulaC34H39ClF3N5O2
Molecular Weight642.17 g/mol
Exact Mass641.27
IUPAC Name2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
SMILESCCn1cc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)CC3)c(C)n1
InChIInChI=1S/C34H39ClF3N5O2/c1-3-43-21-25(22(2)40-43)20-41-14-10-33(11-15-41)12-16-42(17-13-33)32(45)24-5-4-23-6-9-30(27(23)18-24)39-31(44)28-19-26(34(36,37)38)7-8-29(28)35/h4-5,7-8,18-19,21,30H,3,6,9-17,20H2,1-2H3,(H,39,44)
InChIKeyJHUWYIXFZSKNHD-UHFFFAOYSA-N
XLogP6.82
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.17
LogP ≤ 56.82
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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935726) is 2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is CCn1cc(CN2CCC3(CC2)CCN(C(=O)c2ccc4c(c2)C(NC(=O)c2cc(C(F)(F)F)ccc2Cl)CC4)CC3)c(C)n1.
What is the InChIKey of 2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is JHUWYIXFZSKNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF3N5O2/c1-3-43-21-25(22(2)40-43)20-41-14-10-33(11-15-41)12-16-42(17-13-33)32(45)24-5-4-23-6-9-30(27(23)18-24)39-31(44)28-19-26(34(36,37)38)7-8-29(28)35/h4-5,7-8,18-19,21,30H,3,6,9-17,20H2,1-2H3,(H,39,44).
What are the key properties of 2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[6-[9-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 642.17 g/mol, XLogP of 6.82, 6 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-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).