N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C22H23F4N3O3 — CID 146450282

IUPACN-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](C)C(F)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H23F4N3O3/c1-11-10-14(7-8-15(11)23)28-20(31)17-12(2)18(29-9-5-4-6-16(17)29)19(30)21(32)27-13(3)22(24,25)26/h7-8,10,13H,4-6,9H2,1-3H3,(H,27,32)(H,28,31)/t13-/m0/s1
InChIKeyKPEPEISVOAMWKX-ZDUSSCGKSA-N
MW453.44 g/mol
LogP4.08
Rot. Bonds5

About N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450282) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450282
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC NameN-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](C)C(F)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H23F4N3O3/c1-11-10-14(7-8-15(11)23)28-20(31)17-12(2)18(29-9-5-4-6-16(17)29)19(30)21(32)27-13(3)22(24,25)26/h7-8,10,13H,4-6,9H2,1-3H3,(H,27,32)(H,28,31)/t13-/m0/s1
InChIKeyKPEPEISVOAMWKX-ZDUSSCGKSA-N
XLogP4.08
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450282) is N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](C)C(F)(F)F)n3c2CCCC3)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is KPEPEISVOAMWKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-11-10-14(7-8-15(11)23)28-20(31)17-12(2)18(29-9-5-4-6-16(17)29)19(30)21(32)27-13(3)22(24,25)26/h7-8,10,13H,4-6,9H2,1-3H3,(H,27,32)(H,28,31)/t13-/m0/s1.
What are the key properties of N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 453.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-2-methyl-3-[2-oxo-2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).