1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C28H39F3N2O3 — CID 155868118

IUPAC1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3ccc4c(c3)CCC4)CC2)N1CC1CCCCC1
InChIInChI=1S/C26H38N2O.C2HF3O2/c29-25-12-14-26(28(25)20-21-6-2-1-3-7-21)13-5-16-27(17-15-26)19-22-10-11-23-8-4-9-24(23)18-22;3-2(4,5)1(6)7/h10-11,18,21H,1-9,12-17,19-20H2;(H,6,7)
InChIKeyCVOBVOIVGNCMQU-UHFFFAOYSA-N
MW508.63 g/mol
LogP5.74
Rot. Bonds4

About 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155868118) has the molecular formula C28H39F3N2O3 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155868118
Molecular FormulaC28H39F3N2O3
Molecular Weight508.63 g/mol
Exact Mass508.29
IUPAC Name1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3ccc4c(c3)CCC4)CC2)N1CC1CCCCC1
InChIInChI=1S/C26H38N2O.C2HF3O2/c29-25-12-14-26(28(25)20-21-6-2-1-3-7-21)13-5-16-27(17-15-26)19-22-10-11-23-8-4-9-24(23)18-22;3-2(4,5)1(6)7/h10-11,18,21H,1-9,12-17,19-20H2;(H,6,7)
InChIKeyCVOBVOIVGNCMQU-UHFFFAOYSA-N
XLogP5.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(2,3-dihydro-1H-inden-5-ylmethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155864716
1-(cyclohexylmethyl)-9-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155866022
1-(cyclohexylmethyl)-9-[(4-methoxyphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681505
9-(cyclopropylmethyl)-1-(pyridin-4-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155847690
1,9-bis(cyclohexylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681470
1-benzyl-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829263
9-(cyclopropylmethyl)-1-[(4-fluorophenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681092
1-benzyl-9-(cyclopropylmethyl)-1,9-diazaspiro[4.6]undecan-2-one
CID 131681152
9-(oxolan-3-ylmethyl)-1-(pyridin-3-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155838750
8-(oxan-4-ylmethyl)-1-(pyridin-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155864093
9-[(3,3-difluorocyclobutyl)methyl]-1-(2-fluoroethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155867470
9-(cyclopropylmethyl)-1-[(4-methylphenyl)methyl]-1,9-diazaspiro[4.6]undecan-2-one
CID 131681519

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155868118) is 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3ccc4c(c3)CCC4)CC2)N1CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CVOBVOIVGNCMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O.C2HF3O2/c29-25-12-14-26(28(25)20-21-6-2-1-3-7-21)13-5-16-27(17-15-26)19-22-10-11-23-8-4-9-24(23)18-22;3-2(4,5)1(6)7/h10-11,18,21H,1-9,12-17,19-20H2;(H,6,7).
What are the key properties of 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?
1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 508.63 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-9-(2,3-dihydro-1H-inden-5-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155868118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).