N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide

C20H23ClF2N2O2 — CID 140700137

IUPACN-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide
SMILESO=C(NC(Cl)C1(O)CCC(F)(F)CC1C1CCC1)c1ccn2ccccc12
InChIInChI=1S/C20H23ClF2N2O2/c21-18(24-17(26)14-7-11-25-10-2-1-6-16(14)25)20(27)9-8-19(22,23)12-15(20)13-4-3-5-13/h1-2,6-7,10-11,13,15,18,27H,3-5,8-9,12H2,(H,24,26)
InChIKeyCDDWWUDVJGZDCD-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.20
Rot. Bonds4

About N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide

N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide (PubChem CID 140700137) has the molecular formula C20H23ClF2N2O2 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide.

Molecular Properties

Compound NameN-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide
PubChem CID140700137
Molecular FormulaC20H23ClF2N2O2
Molecular Weight396.87 g/mol
Exact Mass396.14
IUPAC NameN-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide
SMILESO=C(NC(Cl)C1(O)CCC(F)(F)CC1C1CCC1)c1ccn2ccccc12
InChIInChI=1S/C20H23ClF2N2O2/c21-18(24-17(26)14-7-11-25-10-2-1-6-16(14)25)20(27)9-8-19(22,23)12-15(20)13-4-3-5-13/h1-2,6-7,10-11,13,15,18,27H,3-5,8-9,12H2,(H,24,26)
InChIKeyCDDWWUDVJGZDCD-UHFFFAOYSA-N
XLogP4.20
TPSA53.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide?
The IUPAC name of N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide (CID 140700137) is N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide.
What is the SMILES notation for N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide?
The canonical SMILES for N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide is O=C(NC(Cl)C1(O)CCC(F)(F)CC1C1CCC1)c1ccn2ccccc12.
What is the InChIKey of N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide?
The InChIKey is CDDWWUDVJGZDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N2O2/c21-18(24-17(26)14-7-11-25-10-2-1-6-16(14)25)20(27)9-8-19(22,23)12-15(20)13-4-3-5-13/h1-2,6-7,10-11,13,15,18,27H,3-5,8-9,12H2,(H,24,26).
What are the key properties of N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide?
N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro-(2-cyclobutyl-4,4-difluoro-1-hydroxycyclohexyl)methyl]indolizine-1-carboxamide is sourced from PubChem (CID 140700137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).