1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol

C21H26ClF3N2O2 — CID 145010905

IUPAC1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESOC(NCC1(O)CCCC(C(F)(F)F)C1)c1cc(C2CCC2)n2cccc(Cl)c12
InChIInChI=1S/C21H26ClF3N2O2/c22-16-7-3-9-27-17(13-4-1-5-13)10-15(18(16)27)19(28)26-12-20(29)8-2-6-14(11-20)21(23,24)25/h3,7,9-10,13-14,19,26,28-29H,1-2,4-6,8,11-12H2
InChIKeyRMWOTQJZALCLRT-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.92
Rot. Bonds5

About 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol

1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol (PubChem CID 145010905) has the molecular formula C21H26ClF3N2O2 and a molecular weight of 430.90 g/mol. Its IUPAC name is 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
PubChem CID145010905
Molecular FormulaC21H26ClF3N2O2
Molecular Weight430.90 g/mol
Exact Mass430.16
IUPAC Name1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
SMILESOC(NCC1(O)CCCC(C(F)(F)F)C1)c1cc(C2CCC2)n2cccc(Cl)c12
InChIInChI=1S/C21H26ClF3N2O2/c22-16-7-3-9-27-17(13-4-1-5-13)10-15(18(16)27)19(28)26-12-20(29)8-2-6-14(11-20)21(23,24)25/h3,7,9-10,13-14,19,26,28-29H,1-2,4-6,8,11-12H2
InChIKeyRMWOTQJZALCLRT-UHFFFAOYSA-N
XLogP4.92
TPSA56.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol with MolForge

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Related Compounds

8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
CID 118693097
8-chloro-3-cyclobutyl-N-[[(1R,3R)-1-hydroxy-3-methylcyclohexyl]methyl]indolizine-1-carboxamide
CID 118693067
8-chloro-N-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
CID 167131689
1-(methylaminomethyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 64758872
1-(2,3-dichlorophenyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 64757033
5-chloro-1-[(4-fluorophenyl)methyl]-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-methylpyrazole-4-carboxamide
CID 166233418
N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-benzofuran-2-carboxamide
CID 136534123
cis-(1R,3R)-1-(aminomethyl)-3-(trifluoromethyl)cyclohexan-1-ol
CID 95278571
4-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-1-(oxolan-2-ylmethyl)indole-3-carboxamide
CID 121393420
1-prop-2-ynyl-3-(trifluoromethyl)cyclohexan-1-ol
CID 64758857
8-chloro-N-[[(1S,3S)-1-hydroxy-3-methylcyclohexyl]methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
CID 118861259
1-[(2,4-difluorophenyl)methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 64759664

Frequently Asked Questions

What is the IUPAC name of 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The IUPAC name of 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol (CID 145010905) is 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol.
What is the SMILES notation for 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The canonical SMILES for 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol is OC(NCC1(O)CCCC(C(F)(F)F)C1)c1cc(C2CCC2)n2cccc(Cl)c12.
What is the InChIKey of 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
The InChIKey is RMWOTQJZALCLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O2/c22-16-7-3-9-27-17(13-4-1-5-13)10-15(18(16)27)19(28)26-12-20(29)8-2-6-14(11-20)21(23,24)25/h3,7,9-10,13-14,19,26,28-29H,1-2,4-6,8,11-12H2.
What are the key properties of 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol?
1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol has a molecular weight of 430.90 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(8-chloro-3-cyclobutylindolizin-1-yl)-hydroxymethyl]amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol is sourced from PubChem (CID 145010905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).