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

C22H23F4N3O3 — CID 146450141

IUPACN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C(F)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H23F4N3O3/c1-12-10-13(7-8-15(12)23)27-19(31)14-11-17(29-9-5-4-6-16(14)29)18(30)20(32)28-21(2,3)22(24,25)26/h7-8,10-11H,4-6,9H2,1-3H3,(H,27,31)(H,28,32)
InChIKeySRHHANNLRKMQRR-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.16
Rot. Bonds5

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

N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450141) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450141
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC NameN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C(F)(F)F)n3c2CCCC3)ccc1F
InChIInChI=1S/C22H23F4N3O3/c1-12-10-13(7-8-15(12)23)27-19(31)14-11-17(29-9-5-4-6-16(14)29)18(30)20(32)28-21(2,3)22(24,25)26/h7-8,10-11H,4-6,9H2,1-3H3,(H,27,31)(H,28,32)
InChIKeySRHHANNLRKMQRR-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450141) is N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)(C)C(F)(F)F)n3c2CCCC3)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is SRHHANNLRKMQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-12-10-13(7-8-15(12)23)27-19(31)14-11-17(29-9-5-4-6-16(14)29)18(30)20(32)28-21(2,3)22(24,25)26/h7-8,10-11H,4-6,9H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 453.44 g/mol, XLogP of 4.16, 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)-3-[2-oxo-2-[(1,1,1-trifluoro-2-methylpropan-2-yl)amino]acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).