(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

About (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide

(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (PubChem CID 157281151) has the molecular formula C27H27ClF2N2O4 and a molecular weight of 516.97 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

Molecular Properties

Compound Name	(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
PubChem CID	157281151
Molecular Formula	C27H27ClF2N2O4
Molecular Weight	516.97 g/mol
Exact Mass	516.16
IUPAC Name	(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide
SMILES	CCC(=O)C1(CC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChI	InChI=1S/C27H27ClF2N2O4/c1-4-21(34)26(11-27(29,30)12-26)10-20(33)24(35)22-14(3)23(32-18-7-15(18)8-19(22)32)25(36)31-16-6-5-13(2)17(28)9-16/h5-6,9,15,18H,4,7-8,10-12H2,1-3H3,(H,31,36)/t15-,18-/m1/s1
InChIKey	HDQWGSRZDDPICR-CRAIPNDOSA-N
XLogP	5.66
TPSA	85.24 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.97
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

The IUPAC name of (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide (CID 157281151) is (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide.

What is the SMILES notation for (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

The canonical SMILES for (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is CCC(=O)C1(CC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(C)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.

What is the InChIKey of (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

The InChIKey is HDQWGSRZDDPICR-CRAIPNDOSA-N. The full InChI is InChI=1S/C27H27ClF2N2O4/c1-4-21(34)26(11-27(29,30)12-26)10-20(33)24(35)22-14(3)23(32-18-7-15(18)8-19(22)32)25(36)31-16-6-5-13(2)17(28)9-16/h5-6,9,15,18H,4,7-8,10-12H2,1-3H3,(H,31,36)/t15-,18-/m1/s1.

What are the key properties of (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide?

(2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide has a molecular weight of 516.97 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-(3-chloro-4-methylphenyl)-7-[3-(3,3-difluoro-1-propanoylcyclobutyl)-2-oxopropanoyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide is sourced from PubChem (CID 157281151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).