5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C35H54F3N5O6 — CID 158775692

IUPAC5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)nc(OC)nc3C)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C33H53N5O4.C2HF3O2/c1-6-7-13-27-23-37(22-26-11-9-8-10-12-26)31(40)42-33(27)16-20-38(21-17-33)32(4)14-18-36(19-15-32)29(39)28-24(2)34-30(41-5)35-25(28)3;3-2(4,5)1(6)7/h26-27H,6-23H2,1-5H3;(H,6,7)
InChIKeyIQLGPQXYSBEEEA-UHFFFAOYSA-N
MW697.84 g/mol
LogP6.40
Rot. Bonds8

About 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 158775692) has the molecular formula C35H54F3N5O6 and a molecular weight of 697.84 g/mol. Its IUPAC name is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID158775692
Molecular FormulaC35H54F3N5O6
Molecular Weight697.84 g/mol
Exact Mass697.40
IUPAC Name5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESCCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)nc(OC)nc3C)CC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C33H53N5O4.C2HF3O2/c1-6-7-13-27-23-37(22-26-11-9-8-10-12-26)31(40)42-33(27)16-20-38(21-17-33)32(4)14-18-36(19-15-32)29(39)28-24(2)34-30(41-5)35-25(28)3;3-2(4,5)1(6)7/h26-27H,6-23H2,1-5H3;(H,6,7)
InChIKeyIQLGPQXYSBEEEA-UHFFFAOYSA-N
XLogP6.40
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 158347782
5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-methylsulfinylpyrimidine-5-carbonyl)piperidin-4-yl]-9-oxido-1-oxa-3-aza-9-azoniaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 87925195
methyl (3S)-3-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyrrolidine-1-carboxylate
CID 25031395
5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 161264244
5-butyl-3-(cyclohexylmethyl)-9-[1-[4,6-dimethyl-2-(2-methylimidazol-1-yl)pyrimidine-5-carbonyl]piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 159001125
benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate
CID 70948947
5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 157054144
5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 69052247
ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25031487
5-butyl-9-[1-(2-chloro-3,6-difluorobenzoyl)piperidin-4-yl]-3-(cyclohexylmethyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 159315630
methyl (1R,5S)-6-[[5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69067075
methyl (1S,5R)-6-[[(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25031489

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 158775692) is 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is CCCCC1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)nc(OC)nc3C)CC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is IQLGPQXYSBEEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53N5O4.C2HF3O2/c1-6-7-13-27-23-37(22-26-11-9-8-10-12-26)31(40)42-33(27)16-20-38(21-17-33)32(4)14-18-36(19-15-32)29(39)28-24(2)34-30(41-5)35-25(28)3;3-2(4,5)1(6)7/h26-27H,6-23H2,1-5H3;(H,6,7).
What are the key properties of 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?
5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 697.84 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158775692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).