N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

C30H33F6N5O3 — CID 42771974

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)CC1
InChIInChI=1S/C30H33F6N5O3/c1-20-7-11-38(12-8-20)25(42)18-40-19-41(24-5-3-2-4-6-24)28(26(40)43)9-13-39(14-10-28)27(44)37-23-16-21(29(31,32)33)15-22(17-23)30(34,35)36/h2-6,15-17,20H,7-14,18-19H2,1H3,(H,37,44)
InChIKeyICTKRDKAVSIQQY-UHFFFAOYSA-N
MW625.61 g/mol
LogP5.66
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (PubChem CID 42771974) has the molecular formula C30H33F6N5O3 and a molecular weight of 625.61 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
PubChem CID42771974
Molecular FormulaC30H33F6N5O3
Molecular Weight625.61 g/mol
Exact Mass625.25
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILESCC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)CC1
InChIInChI=1S/C30H33F6N5O3/c1-20-7-11-38(12-8-20)25(42)18-40-19-41(24-5-3-2-4-6-24)28(26(40)43)9-13-39(14-10-28)27(44)37-23-16-21(29(31,32)33)15-22(17-23)30(34,35)36/h2-6,15-17,20H,7-14,18-19H2,1H3,(H,37,44)
InChIKeyICTKRDKAVSIQQY-UHFFFAOYSA-N
XLogP5.66
TPSA76.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-[3,5-bis(trifluoromethyl)phenyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5157042
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-N-naphthalen-1-yl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 5173501
8-(3,3-dimethylbutanoyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4163445
8-butanoyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3411128
8-(2-methoxyacetyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 42771946
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-pentanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4135445
N-(3,5-dimethoxyphenyl)-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3993791
3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-octanoyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4115667
3-[2-(butan-2-ylamino)-2-oxoethyl]-4-oxo-1-phenyl-N-[4-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42766548
N-(3-chlorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 42771010
8-(4-tert-butylphenyl)sulfonyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4114654
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(2-methylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3693321

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide (CID 42771974) is N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is CC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C2=O)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
The InChIKey is ICTKRDKAVSIQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F6N5O3/c1-20-7-11-38(12-8-20)25(42)18-40-19-41(24-5-3-2-4-6-24)28(26(40)43)9-13-39(14-10-28)27(44)37-23-16-21(29(31,32)33)15-22(17-23)30(34,35)36/h2-6,15-17,20H,7-14,18-19H2,1H3,(H,37,44).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide?
N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide has a molecular weight of 625.61 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 42771974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).