8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide

C21H24ClF3N2O3 — CID 118693097

IUPAC8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
SMILESO=C(NCC1(O)CCCC(C(F)(F)F)C1)c1cc(C2CCOC2)n2cccc(Cl)c12
InChIInChI=1S/C21H24ClF3N2O3/c22-16-4-2-7-27-17(13-5-8-30-11-13)9-15(18(16)27)19(28)26-12-20(29)6-1-3-14(10-20)21(23,24)25/h2,4,7,9,13-14,29H,1,3,5-6,8,10-12H2,(H,26,28)
InChIKeyZNHDUSPGRBELRJ-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.31
Rot. Bonds4

About 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide

8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide (PubChem CID 118693097) has the molecular formula C21H24ClF3N2O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
PubChem CID118693097
Molecular FormulaC21H24ClF3N2O3
Molecular Weight444.88 g/mol
Exact Mass444.14
IUPAC Name8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide
SMILESO=C(NCC1(O)CCCC(C(F)(F)F)C1)c1cc(C2CCOC2)n2cccc(Cl)c12
InChIInChI=1S/C21H24ClF3N2O3/c22-16-4-2-7-27-17(13-5-8-30-11-13)9-15(18(16)27)19(28)26-12-20(29)6-1-3-14(10-20)21(23,24)25/h2,4,7,9,13-14,29H,1,3,5-6,8,10-12H2,(H,26,28)
InChIKeyZNHDUSPGRBELRJ-UHFFFAOYSA-N
XLogP4.31
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
The IUPAC name of 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide (CID 118693097) is 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide.
What is the SMILES notation for 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
The canonical SMILES for 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide is O=C(NCC1(O)CCCC(C(F)(F)F)C1)c1cc(C2CCOC2)n2cccc(Cl)c12.
What is the InChIKey of 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
The InChIKey is ZNHDUSPGRBELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3/c22-16-4-2-7-27-17(13-5-8-30-11-13)9-15(18(16)27)19(28)26-12-20(29)6-1-3-14(10-20)21(23,24)25/h2,4,7,9,13-14,29H,1,3,5-6,8,10-12H2,(H,26,28).
What are the key properties of 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide?
8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide has a molecular weight of 444.88 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]-3-(oxolan-3-yl)indolizine-1-carboxamide is sourced from PubChem (CID 118693097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).