8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide

C20H25ClF2N2O3 — CID 118693018

IUPAC8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
SMILESCOCCc1cc(C(=O)NCC2(O)CCC(F)(F)C(C)C2)c2c(Cl)cccn12
InChIInChI=1S/C20H25ClF2N2O3/c1-13-11-19(27,6-7-20(13,22)23)12-24-18(26)15-10-14(5-9-28-2)25-8-3-4-16(21)17(15)25/h3-4,8,10,13,27H,5-7,9,11-12H2,1-2H3,(H,24,26)
InChIKeyKKAQJCAKCJQSQL-UHFFFAOYSA-N
MW414.88 g/mol
LogP3.70
Rot. Bonds6

About 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide

8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide (PubChem CID 118693018) has the molecular formula C20H25ClF2N2O3 and a molecular weight of 414.88 g/mol. Its IUPAC name is 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide.

Molecular Properties

Compound Name8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
PubChem CID118693018
Molecular FormulaC20H25ClF2N2O3
Molecular Weight414.88 g/mol
Exact Mass414.15
IUPAC Name8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide
SMILESCOCCc1cc(C(=O)NCC2(O)CCC(F)(F)C(C)C2)c2c(Cl)cccn12
InChIInChI=1S/C20H25ClF2N2O3/c1-13-11-19(27,6-7-20(13,22)23)12-24-18(26)15-10-14(5-9-28-2)25-8-3-4-16(21)17(15)25/h3-4,8,10,13,27H,5-7,9,11-12H2,1-2H3,(H,24,26)
InChIKeyKKAQJCAKCJQSQL-UHFFFAOYSA-N
XLogP3.70
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The IUPAC name of 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide (CID 118693018) is 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide.
What is the SMILES notation for 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The canonical SMILES for 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide is COCCc1cc(C(=O)NCC2(O)CCC(F)(F)C(C)C2)c2c(Cl)cccn12.
What is the InChIKey of 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
The InChIKey is KKAQJCAKCJQSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF2N2O3/c1-13-11-19(27,6-7-20(13,22)23)12-24-18(26)15-10-14(5-9-28-2)25-8-3-4-16(21)17(15)25/h3-4,8,10,13,27H,5-7,9,11-12H2,1-2H3,(H,24,26).
What are the key properties of 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide?
8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide has a molecular weight of 414.88 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(4,4-difluoro-1-hydroxy-3-methylcyclohexyl)methyl]-3-(2-methoxyethyl)indolizine-1-carboxamide is sourced from PubChem (CID 118693018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).